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
4.7400 1.7438 0.1284 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5171 1.0586 -0.0280 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5276 2.6185 1.1188 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4976 2.6854 -1.0487 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 2.9572 -0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2021 1.6527 1.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 0.6107 0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9537 1.6332 0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 0.4072 -0.7441 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 -0.6174 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2887 0.8769 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9576 -1.8694 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0265 -0.3820 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 1.0206 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0753 0.3847 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8712 1.6351 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0266 1.4095 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1497 -2.8090 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0738 -2.1408 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4442 0.6509 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2402 1.9015 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -4.2910 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4580 -4.0197 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 -3.3516 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3764 1.8203 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1650 -5.5861 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 -1.1172 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6399 -0.1969 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2742 2.0211 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8326 -2.6137 1.7753 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0813 -1.4295 -1.9133 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0382 0.2549 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6739 2.4878 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 -4.7441 1.7148 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3004 -3.5535 -1.9585 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3460 -5.9654 0.8526 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1436 -5.4693 -0.6367 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5892 -6.3323 -0.7153 H 1 0 0 0 0 0 0 0 0 0 0 0
5.7211 0.5818 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8667 -0.3089 -0.2195 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
M ISO 7 30 2 31 2 34 2 35 2 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
4-[5-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]-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)/i1D3,2D,3D,4D,5D
4.3 InChlKey
RZEKVGVHFLEQIL-AAYPNNLASA-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
[2H]C1=C(C(=C(C(=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)[2H])[2H])C([2H])([2H])[2H])[2H]
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
