3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
7.6733 -0.6990 2.1617 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9253 -0.1324 -1.8936 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5679 -0.0510 -0.5223 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5092 1.9970 -1.1315 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1004 -1.0462 -0.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0604 -0.2345 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 -0.5928 0.1606 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6159 -1.1803 0.2775 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6366 0.9111 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8284 0.3409 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0313 1.1118 -0.0862 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2612 1.4010 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5174 0.5485 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0506 -0.5391 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6349 -0.4647 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0405 -1.5885 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0378 0.1965 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4049 -1.4577 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1008 -1.1336 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 0.2419 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6579 -1.9083 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9894 -2.6974 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3509 -2.4658 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 0.7849 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4398 -3.4566 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1144 1.3086 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3728 1.6104 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0005 2.6849 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2590 2.9866 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0728 3.5238 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 1.7822 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7099 0.4960 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9436 -0.7367 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4731 1.7487 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4572 0.5829 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6559 2.1593 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9156 1.4400 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1563 0.8665 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8425 -1.0365 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 0.2882 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 2.1353 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2734 -1.2673 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4557 0.0377 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4463 -1.8843 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -2.4886 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8763 -0.5114 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7080 -1.8011 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3858 0.0845 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5332 1.3069 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6544 -2.3101 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9913 -2.7304 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4994 -3.6323 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0711 -4.4623 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2120 -3.2092 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9049 -3.4855 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3139 0.7011 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3055 1.2235 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0886 3.1001 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0934 3.6404 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 4.5946 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 17 2 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
4.2 InChl
InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1
4.3 InChlKey
WGRQANOPCQRCME-PMACEKPBSA-N
4.4 Canonical SMILES
CC1=NN(C(=C1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCSC4)C5=CC=CC=C5
4.5 lsomeric SMILES
CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCSC4)C5=CC=CC=C5
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
