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
4.7392 1.7446 0.1285 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.5181 1.0550 -0.0279 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5297 2.6155 1.1190 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4998 2.6827 -1.0485 F 0 0 0 0 0 0 0 0 0 0 0 0
4.9862 2.9581 -0.6374 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2013 1.6525 1.5063 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0823 0.6105 0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 1.6323 0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3478 0.4080 -0.7446 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 -0.6181 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 0.8778 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9563 -1.8693 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 -0.3837 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 1.0188 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 0.3860 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 1.6362 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 1.4115 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4434 0.6528 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 1.9031 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 -2.8092 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0723 -2.1400 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 -4.2898 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3780 1.8176 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4550 -4.0194 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 -3.3501 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1701 -5.5838 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 -1.1195 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 -0.1958 1.8939 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2730 2.0218 -1.7951 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0374 0.2569 1.9301 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6727 2.4892 -1.7514 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8306 -2.6146 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0822 -1.4284 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 -4.7440 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3032 -3.5511 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5898 -6.3349 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1435 -5.4693 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3622 -5.9552 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7192 0.5827 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8643 -0.3088 -0.2205 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 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 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 20 2 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 24 1 0 0 0 0
20 32 1 0 0 0 0
21 25 2 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
24 34 1 0 0 0 0
25 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 4 28 2 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,5,6-tetradeuterio-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)/i6D,7D,8D,9D
4.3 InChlKey
RZEKVGVHFLEQIL-YKVCKAMESA-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(=C1N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)C)[2H])[2H])S(=O)(=O)N)[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
