3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-6.3760 2.4744 -0.3275 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.4713 1.0747 -1.3692 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0280 1.7326 -2.9087 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2960 -1.8851 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 1.5534 2.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 -3.9889 -1.4305 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 -2.9514 0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 1.6989 -0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 -1.3354 1.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1087 2.0872 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4896 1.0986 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8372 1.4721 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 0.8705 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2260 1.5395 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8874 0.4437 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 0.8205 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2015 -0.8860 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2012 0.8218 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8172 1.4502 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5877 -0.2117 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 -1.2184 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 1.1178 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4237 -0.2166 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9898 -0.3173 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5116 -1.3588 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9540 -2.6876 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 -3.1986 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1642 2.6341 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4587 2.7677 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4606 0.8616 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 2.4899 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5510 1.6546 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 -0.2512 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 -2.2538 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4143 -0.4928 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9485 -0.3875 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0886 -2.2692 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6352 -3.5437 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0092 -2.1045 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6906 -4.3366 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 26 1 0 0 0 0
5 12 2 0 0 0 0
6 27 1 0 0 0 0
6 40 1 0 0 0 0
7 27 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 20 1 0 0 0 0
9 25 2 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
18 24 2 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 31 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
23 35 1 0 0 0 0
24 25 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
26 27 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-bromo-2-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
4.2 InChl
InChI=1S/C18H13BrN2O4S2/c19-13-3-4-14(25-10-16(22)23)12(6-13)7-15-17(24)21(18(26)27-15)9-11-2-1-5-20-8-11/h1-8H,9-10H2,(H,22,23)/b15-7-
4.3 InChlKey
IYCJJVVXEHZJHE-CHHVJCJISA-N
4.4 Canonical SMILES
C1=CC(=CN=C1)CN2C(=O)C(=CC3=C(C=CC(=C3)Br)OCC(=O)O)SC2=S
4.5 lsomeric SMILES
C1=CC(=CN=C1)CN2C(=O)/C(=C/C3=C(C=CC(=C3)Br)OCC(=O)O)/SC2=S
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
