3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
-2.1366 -1.6718 2.3931 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 1.0688 -0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 -0.5448 -0.7320 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9696 -1.9929 -1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3360 -0.5427 -0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5984 -1.1954 -0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8810 -2.2990 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7537 -0.2061 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8589 -1.0046 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0754 -0.2365 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 2.0655 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 -0.8676 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9741 1.1160 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4616 -0.1465 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 1.8371 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 1.2058 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7891 3.4148 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5260 -1.6596 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 -3.0161 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 -2.8494 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 0.2353 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 2.0861 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1853 1.8261 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4183 -1.9215 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 1.6535 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3534 -2.8651 2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4299 -0.6380 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 2.8920 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 1.7677 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 3.4042 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 3.6595 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5461 4.2022 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 26 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 8 2 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2R)-2-benzamido-3-sulfanylpropanoate
4.2 InChl
InChI=1S/C12H15NO3S/c1-2-16-12(15)10(8-17)13-11(14)9-6-4-3-5-7-9/h3-7,10,17H,2,8H2,1H3,(H,13,14)/t10-/m0/s1
4.3 InChlKey
CGFMDRAZIAGORP-JTQLQIEISA-N
4.4 Canonical SMILES
CCOC(=O)[C@H](CS)NC(=O)C1=CC=CC=C1
4.5 lsomeric SMILES
-
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
