吗啡的三维结构(DB00295)

5288826 oechem 40 - 06162011203 d 44 0 1 0 0 0 0 0999 V2000型-1.9930 -0.4740 1.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 -2.5168 -0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 1.8421 0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 -0.0101 0.4474 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3699 -0.7149 0.6616 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2913 -1.3046 -0.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3441 -0.2023 -0.7640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9377 -1.4750 0.9848 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1988 -0.3907 1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0-0.2516 0.5302 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 1.1052 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 0.4754 1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 1.4306 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 -2.5067 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5066 -1.8183 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 0.6306 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 -2.3492 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 0.7916 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 2.5415 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 - 1.72170.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 2.6936 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -2.1759 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 -0.6035 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -2.0128 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 -1.3335 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 0.1174 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 0.9596 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 1.9680 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 1.5205 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 0.4584 2.4975 H0 0 0 0 0 0 0 -1.0772 -3.5067 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 -1.7947 -2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -2.7505 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 1.8479 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 0.4055 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0444 0.7352 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 3.2824 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 3.5638 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 -2.6446 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 1.0686 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 39 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 M END > <DATABASE_ID> DB00295 > <DATABASE_NAME> drugbank > <ORIGINAL_SOURCE> PUBCHEM > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BQJCRHHNABKAKU-KBQPJGBKSA-N/SDF?record_type=3d > <SMILES> [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O > <INCHI_IDENTIFIER> InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 > <INCHI_KEY> BQJCRHHNABKAKU-KBQPJGBKSA-N > <FORMULA> C17H19NO3 > <MOLECULAR_WEIGHT> 285.3377 > <EXACT_MASS> 285.136493479 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 40 > <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE> 0.9921065862958437 > <JCHEM_AVERAGE_POLARIZABILITY> 29.94138097535341 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol > <ALOGPS_LOGP> 0.99 > <JCHEM_LOGP> 0.8952108197005768 > <ALOGPS_LOGS> -1.45 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NEUTRAL_CHARGE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 13.783109642505979 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.255609777844809 > <JCHEM_PKA_STRONGEST_BASIC> 9.121584985349962 > <JCHEM_POLAR_SURFACE_AREA> 52.93 > <JCHEM_REFRACTIVITY> 80.12240000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.02e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> dexamethasone phosphate > <JCHEM_VEBER_RULE> 0 $$$$

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吗啡的三维结构(DB00295)

吗啡的结构(DB00295)