3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-1.0085 0.9928 1.0090 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7612 -1.9454 -0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2113 2.3768 1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4048 -0.3913 0.2707 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 0.2076 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6832 -0.1316 -1.3528 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 -0.4570 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 -1.0634 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2322 -0.9574 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9280 -1.3918 1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5972 0.1680 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0468 -1.3355 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1030 0.0769 -1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3177 -1.0422 2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0858 -0.5276 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -0.8589 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8702 1.5064 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5130 -0.6086 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 0.1756 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 1.3039 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0640 2.0340 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2005 -0.5393 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6296 0.8587 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9289 1.1808 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5662 -0.5708 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9954 0.8270 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4636 0.1122 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 -1.8829 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2044 -2.2868 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8135 -0.4085 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 -0.0910 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 1.1566 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1607 -1.6276 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6774 -0.0460 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9659 -1.5303 3.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1726 2.1521 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3445 -1.6649 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 3.0800 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5357 -1.0461 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3149 1.3895 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8730 1.5431 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9305 -1.1187 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6958 1.3506 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5270 0.0877 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 18 1 0 0 0 0
6 24 2 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 18 2 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
21 24 1 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
23 26 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
4.2 InChl
InChI=1S/C21H17N3O2S/c1-14-11-16(15(2)23(14)18-9-6-10-22-13-18)12-19-20(25)24(21(26)27-19)17-7-4-3-5-8-17/h3-13H,1-2H3/b19-12-
4.3 InChlKey
NCSHZXNGQYSKLR-UNOMPAQXSA-N
4.4 Canonical SMILES
CC1=CC(=C(N1C2=CN=CC=C2)C)C=C3C(=O)N(C(=O)S3)C4=CC=CC=C4
4.5 lsomeric SMILES
CC1=CC(=C(N1C2=CN=CC=C2)C)/C=C\3/C(=O)N(C(=O)S3)C4=CC=CC=C4
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
