3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
1.0647 -3.6441 2.2186 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.6931 -0.3068 -1.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 2.3216 1.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3790 1.7581 0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7261 -1.9361 0.2227 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9452 -1.4173 0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 -3.4584 0.4926 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0857 -1.2902 -0.9207 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1931 -0.4031 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 -0.4832 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2224 -0.5336 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 0.2644 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 0.5562 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3600 -0.7697 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 -2.9819 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 -0.0170 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0360 1.3089 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3010 1.0223 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6605 1.1642 -1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3740 0.1321 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8251 1.9318 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5385 0.8997 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7641 1.7995 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7715 -1.3847 -2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 2.5487 2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6864 2.9184 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1908 -2.0491 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8950 0.6316 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6085 -0.8374 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 0.7432 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4278 -1.5816 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 1.2944 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 -0.5605 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 -3.1312 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4015 -4.2364 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0020 2.6316 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2698 0.7971 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6710 2.3969 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2009 -1.1741 -2.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 -2.3377 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8212 -1.4765 -2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1591 1.6898 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1346 2.8504 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5889 3.3894 2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5673 3.3960 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 2.6452 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8545 3.6294 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 17 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 11 2 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
4.2 InChl
InChI=1S/C19H21N3O3S/c1-23-16-9-13(10-17(24-2)18(16)25-3)15-11-14(21-22(15)19(20)26)12-7-5-4-6-8-12/h4-10,15H,11H2,1-3H3,(H2,20,26)
4.3 InChlKey
GONIBFCARADPAC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2CC(=NN2C(=S)N)C3=CC=CC=C3
4.5 lsomeric SMILES
-
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
