3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-2.1727 0.1394 0.5737 S 0 0 0 0 0 0 0 0 0 0 0 0
2.9990 1.6519 -1.3957 F 0 0 0 0 0 0 0 0 0 0 0 0
7.7090 1.5409 -0.9697 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8730 -3.2393 -1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6859 2.7194 -0.2936 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 -0.3284 0.5383 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 -1.3217 -0.4149 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7553 0.7921 0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8225 -0.9265 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 -1.2516 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2158 -0.2663 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 -0.8341 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9885 0.1465 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5027 -1.9130 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0938 -1.1361 -1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9549 0.3254 2.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7353 -1.4038 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 1.1395 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 -0.3751 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9220 -2.1216 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8534 -0.0941 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3525 1.6106 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3947 0.0957 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3671 -1.7612 -0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5019 1.0887 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1023 0.4127 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0656 1.5262 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5855 3.7836 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -0.9381 2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -2.8859 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8330 -0.2464 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1379 -1.3991 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4919 -1.9633 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 -0.3640 3.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4307 1.2738 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2714 0.5372 3.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0803 -1.1637 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4359 2.3839 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2901 -0.3134 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7531 -1.2205 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2256 -2.7591 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0339 -2.0089 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2012 0.3974 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5070 -0.4007 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0433 1.7045 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0856 1.2472 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2434 4.6725 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5975 4.0061 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5936 3.5342 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
3 25 1 0 0 0 0
4 20 2 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
8 21 2 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 29 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one
4.2 InChl
InChI=1S/C20H21F2N3O2S/c1-12-9-14(13(2)25(12)17-6-5-15(21)11-16(17)22)10-18-19(26)24(3)20(28-18)23-7-8-27-4/h5-6,9-11H,7-8H2,1-4H3/b18-10-,23-20?
4.3 InChlKey
BKQZKTRCUAWRHT-ONBPWHQPSA-N
4.4 Canonical SMILES
CC1=CC(=C(N1C2=C(C=C(C=C2)F)F)C)C=C3C(=O)N(C(=NCCOC)S3)C
4.5 lsomeric SMILES
CC1=CC(=C(N1C2=C(C=C(C=C2)F)F)C)/C=C\3/C(=O)N(C(=NCCOC)S3)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
