3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-1.4395 0.5707 0.4304 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1175 1.8205 -3.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0305 0.9223 1.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2703 1.4402 -1.1396 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4226 0.3249 -0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9155 -0.8967 0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3961 -3.5918 0.9902 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3508 1.3444 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1298 0.1379 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1872 1.8332 1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6741 -0.5266 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7156 0.5621 2.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1003 1.0037 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9846 0.9793 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 1.4642 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 0.4105 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2445 0.8832 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 -0.8384 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5805 1.1462 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 -1.9862 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 0.6588 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2161 1.9295 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 -0.2771 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3859 -2.5929 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4191 -2.5193 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4943 2.2646 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7390 0.0577 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 -3.6985 -1.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2556 1.3286 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 -4.1549 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3274 2.1691 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5319 -0.5557 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9700 0.4748 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0351 2.4251 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 2.4535 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6625 -0.9633 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0102 -1.3379 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0775 0.2763 3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7275 0.7091 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1580 1.7160 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4244 1.2149 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8088 2.1633 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6752 2.7005 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 -1.2776 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6832 -2.2221 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7309 -2.0926 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8974 3.2539 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3324 -0.6706 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8158 -4.1880 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2508 1.5893 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4654 -5.0139 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 15 2 0 0 0 0
3 8 1 0 0 0 0
3 13 2 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 40 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 18 2 0 0 0 0
7 25 1 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z)-2-cyclopentylimino-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
4.2 InChl
InChI=1S/C23H21N5OS/c29-22-20(30-23(26-22)25-18-8-4-5-9-18)13-17-15-28(19-10-2-1-3-11-19)27-21(17)16-7-6-12-24-14-16/h1-3,6-7,10-15,18H,4-5,8-9H2,(H,25,26,29)/b20-13-
4.3 InChlKey
QEXGCPNKLYASSP-MOSHPQCFSA-N
4.4 Canonical SMILES
C1CCC(C1)N=C2NC(=O)C(=CC3=CN(N=C3C4=CN=CC=C4)C5=CC=CC=C5)S2
4.5 lsomeric SMILES
C1CCC(C1)N=C2NC(=O)/C(=C/C3=CN(N=C3C4=CN=CC=C4)C5=CC=CC=C5)/S2
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
