96 oechem - 04232016183 d 13 12 0 0 0 0 0 0 0999 V2000型-1.2113 -1.2087 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 0.8243 0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -1.1537 -0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.8018 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -0.0168 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 0.7124 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 0.0407 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 1.6090 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 1.2302 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 1.5141 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 1.1237 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 0.0183 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 0.3187 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 5 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M >结束
DB01762 >
drugbank >
PUBCHEM >
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WDJHALXBUFZDSR-UHFFFAOYSA-N/SDF?record_type = 3 d >
CC (= O) CC (O) = O >
InChI = 1 s / C4H6O3 c1-3 (5) 2 - 4 (6) 7 / h2H2 1 h3 (H、6、7) >
WDJHALXBUFZDSR-UHFFFAOYSA-N >
C4H6O3 >
102.0886 >
102.031694058 >
3 >
13 >
-0.9989420716348688 >
9.179267520270244 >
1 >
1 >
0 >
0 >
3-oxobutanoic酸>
-0.47 >
-0.0014917456666668494 >
0.37 >
0 >
1 >
0 >
1 >
15.56848833737453 >
4.02491706707046 >
-7.473176600242657 >
54.37 >
22.5389 >
2 >
1 >
2.40 e + 2 g / l >
(4 r、5 s、6年代,7 r) 1, 3-dibenzyl-5, 6-dihydroxy-4, 7-bis (phenoxymethyl) 1, 3-diazepan-2-one >
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