3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-1.9571 -0.7478 -1.0576 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8684 -2.0933 -0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 1.5454 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 3.0473 -0.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 2.1400 0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 0.6474 -0.5773 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6317 -0.4415 0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9727 0.1637 0.1804 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 -0.7218 -0.9541 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9790 -0.6941 0.3080 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7602 -1.5035 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4146 0.7225 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4738 -0.7475 0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2990 0.7530 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2794 -0.4196 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2198 -0.2465 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3514 2.0251 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3392 -1.2005 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8027 -1.5891 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8997 -0.6393 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6250 -0.7124 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6480 -1.3940 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6734 -2.2460 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6818 -2.0066 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7789 -0.1395 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2983 -0.3948 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0392 0.8155 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9229 -0.8091 2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4169 -2.3731 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1119 -0.3548 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7090 -2.0433 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 3.9204 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 -1.8640 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0301 -2.4597 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2699 -1.6329 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9257 -0.1716 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8458 1.1229 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 12 2 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 17 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 19 1 0 0 0 0
7 20 2 0 0 0 0
8 20 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
4.2 InChl
InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1
4.3 InChlKey
ZSKVGTPCRGIANV-ZXFLCMHBSA-N
4.4 Canonical SMILES
CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O
4.5 lsomeric SMILES
C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
