3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
5.7828 1.2289 0.0811 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.3967 0.5148 -0.0169 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 2.1794 1.1227 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5709 2.2435 -1.0452 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9390 0.5707 0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9207 1.4882 0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 3.6325 0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3883 -0.7166 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 -1.8796 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 0.9900 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7594 -0.6355 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0305 0.7455 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3693 -2.0523 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6172 -2.8322 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8830 1.8064 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2329 0.5915 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1121 -4.1296 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 -3.1772 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2068 -3.9572 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 1.4005 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 1.8260 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 2.2244 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5635 1.0094 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9934 -5.3325 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4413 2.2609 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4631 -1.4555 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4403 -1.3301 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 -2.7132 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 2.1214 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 -0.0305 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8915 -3.3026 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 -4.6928 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 2.8558 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 0.6982 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2295 -5.6771 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 -5.1109 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4991 -6.1454 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 4.3015 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5954 4.0126 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 12 2 0 0 0 0
7 25 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
12 20 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
14 19 2 0 0 0 0
14 28 1 0 0 0 0
15 22 1 0 0 0 0
15 29 1 0 0 0 0
16 23 2 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
4.2 InChl
InChI=1S/C18H14F3N3S/c1-11-2-4-12(5-3-11)15-10-16(18(19,20)21)23-24(15)14-8-6-13(7-9-14)17(22)25/h2-10H,1H3,(H2,22,25)
4.3 InChlKey
DLUIPPLWXZORGW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)C(=S)N)C(F)(F)F
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
