3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-4.1775 -1.7600 -0.6010 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 2.8473 -1.9255 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9792 1.1010 -2.4372 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 2.1874 -0.6045 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5931 0.4885 0.4521 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7257 -0.5452 2.1572 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1307 -1.6324 0.3248 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -2.3375 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -1.6998 -2.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 -0.2966 -0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 -2.5887 0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2677 -0.9139 0.5489 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9718 -0.8614 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5699 0.8714 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5719 -2.0013 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -0.1469 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3117 -1.2103 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3602 -1.0827 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9189 1.0292 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2949 -0.0994 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9602 -1.7801 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 -1.6526 1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6022 1.7227 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2647 0.8079 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7457 0.1860 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8551 2.4290 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6388 -0.4376 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1646 2.0959 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6455 1.4740 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7479 3.8061 1.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1127 -3.0405 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7892 -1.1081 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8576 -0.8124 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 1.8438 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4343 -2.0795 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 -1.8176 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 0.5772 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3610 -0.5434 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5474 2.8317 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1880 1.7214 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7711 4.2487 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8540 3.7972 2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5282 4.4464 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 27 1 0 0 0 0
6 27 1 0 0 0 0
7 27 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 20 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 23 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 24 2 0 0 0 0
16 25 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 27 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
24 28 1 0 0 0 0
24 37 1 0 0 0 0
25 29 2 0 0 0 0
25 38 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
28 39 1 0 0 0 0
29 40 1 0 0 0 0
30 41 1 0 0 0 0
30 42 1 0 0 0 0
30 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C18H13F6N3O2S/c1-11-2-8-14(9-3-11)30(28,29)26-12-4-6-13(7-5-12)27-16(18(22,23)24)10-15(25-27)17(19,20)21/h2-10,26H,1H3
4.3 InChlKey
CVALMMCIOLXHDM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)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
