3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
4.7676 -1.6195 -0.0537 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 -1.1414 0.0590 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4403 -2.7198 -1.0181 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3905 -2.6771 1.1609 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0701 -2.5060 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4593 -0.3433 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0637 -0.6091 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9146 -1.6491 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9611 -2.4846 1.4068 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6790 0.6098 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 -0.8476 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9888 1.8763 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0284 0.3453 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1133 -1.0599 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1712 0.0736 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8004 -2.0021 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 -1.3212 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6418 2.5033 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6685 2.4740 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 -0.1643 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1748 -2.2401 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3461 4.3255 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 3.7278 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 3.6985 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3333 -1.8842 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0591 5.6351 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8340 1.0660 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8822 0.8828 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1471 -2.7316 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9005 2.0620 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 1.9975 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 0.5406 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5435 -3.1494 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2889 4.2074 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2451 4.1532 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7762 6.2224 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 6.2376 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1414 5.4730 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1724 -3.4879 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 -2.0089 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 14 2 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 25 1 0 0 0 0
15 20 1 0 0 0 0
15 28 1 0 0 0 0
16 21 2 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 30 1 0 0 0 0
19 24 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
26 36 1 0 0 0 0
26 37 1 0 0 0 0
26 38 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]benzenesulfonamide
4.2 InChl
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
4.3 InChlKey
RZEKVGVHFLEQIL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)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
