3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 1 0 0 0 0 0999 V2000
-1.0056 -0.5678 -0.3685 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 1.7846 -1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 -1.3851 -1.8031 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 -2.9113 -0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 1.8494 1.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 0.6968 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 -0.6134 0.7346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7176 -0.0600 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -0.5878 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6989 -0.5571 0.3501 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6846 -2.0533 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5826 1.3849 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 -1.7438 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 1.7971 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7525 2.9666 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2569 0.0130 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5698 -0.1224 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9977 -0.6917 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1209 0.2721 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1565 -1.4959 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -0.6507 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 -2.7249 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5601 -2.1097 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8378 -2.4455 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3732 2.0503 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7982 1.5031 -1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8177 0.7742 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7028 2.7094 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8655 3.1636 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9754 3.8580 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6017 2.7467 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -2.1651 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
14 15 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-acetamido-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
4.2 InChl
InChI=1S/C9H17NO4S/c1-6(3-4-11)15-5-8(9(13)14)10-7(2)12/h6,8,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t6?,8-/m0/s1
4.3 InChlKey
NSRLJESZWULTTQ-XDKWHASVSA-N
4.4 Canonical SMILES
CC(CCO)SCC(C(=O)O)NC(=O)C
4.5 lsomeric SMILES
CC(CCO)SC[C@@H](C(=O)O)NC(=O)C
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
