3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-0.8539 -0.7714 1.4861 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4233 -2.3259 -1.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 -2.7014 0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1055 2.8161 1.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 2.9413 -0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3217 -0.4683 -1.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2372 0.4580 -0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 -0.9784 0.3377 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 -1.0084 -0.6369 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1570 0.3660 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 0.9784 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -2.0843 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4591 2.3390 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1339 -0.7118 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 -0.4024 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 -1.4361 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 0.9200 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0025 0.1758 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 -1.1470 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1738 1.2092 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6198 1.8318 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0689 -1.3393 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 0.2924 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3884 1.0670 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 1.0930 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 0.3147 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6813 -1.1456 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 -2.4729 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 1.7381 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0475 -3.0339 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2071 -1.9561 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4495 2.2579 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5174 3.6899 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 2.4077 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6288 1.8718 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6762 2.2687 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 12 2 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 13 2 0 0 0 0
6 14 2 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(4-methoxyphenyl)sulfanylcarbonylamino]pentanedioic acid
4.2 InChl
InChI=1S/C13H15NO6S/c1-20-8-2-4-9(5-3-8)21-13(19)14-10(12(17)18)6-7-11(15)16/h2-5,10H,6-7H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1
4.3 InChlKey
OBCGYIKABKFIQB-JTQLQIEISA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)SC(=O)NC(CCC(=O)O)C(=O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)SC(=O)N[C@@H](CCC(=O)O)C(=O)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
