3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
0.3948 0.6700 -1.3542 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 0.7075 -2.9952 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1449 0.5246 2.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6639 -2.1400 0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9549 0.1102 0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 -2.8536 -0.0631 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.8775 -1.7498 -0.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7204 0.6099 -0.2442 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6767 -1.7791 -0.1904 N 0 3 0 0 0 0 0 0 0 0 0 0
4.1694 0.5938 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 0.6053 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8505 0.5748 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7186 -0.8237 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0205 0.6108 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1497 0.6609 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 0.5827 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6731 0.6683 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6745 -0.5812 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0106 -0.5523 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6637 1.8310 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 1.8598 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2170 -0.8638 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1035 0.7340 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 1.1523 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 1.1238 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4912 -1.3789 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 -1.3457 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 0.5417 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1337 -1.5184 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1497 2.7658 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4988 2.8203 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7715 0.2546 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4390 1.7786 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 0.3532 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6344 -2.1743 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 12 2 0 0 0 0
4 22 1 0 0 0 0
4 35 1 0 0 0 0
5 22 2 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 3 0 0 0
13 22 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
20 21 2 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
M CHG 2 6 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
3-[5-[(4-methyl-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
4.2 InChl
InChI=1S/C14H12N2O5S2/c1-8-2-3-9(6-10(8)16(20)21)7-11-13(19)15(14(22)23-11)5-4-12(17)18/h2-3,6-7H,4-5H2,1H3,(H,17,18)
4.3 InChlKey
KPLNQDQBUVMVDS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)O)[N+](=O)[O-]
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
