3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
4.3112 -1.7311 0.9186 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.9556 0.8098 -0.5212 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4131 0.8665 -2.0526 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6426 -0.8985 -0.8133 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0158 -0.6385 -1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2295 -2.5658 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4779 -1.5192 2.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 -2.2621 0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0629 -1.2075 -0.4487 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0582 3.6300 -1.4335 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 4.4093 -0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0966 -2.6494 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 -2.3870 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0441 -3.1802 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 -1.5817 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 -2.3690 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 -1.4089 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2613 -0.1502 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7751 -0.0453 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 -2.1467 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8782 0.9741 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 0.8023 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6030 -0.0378 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4831 -3.2117 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8444 2.2228 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 1.1984 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1896 2.3066 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7112 1.0433 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 1.3518 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5291 3.5496 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2146 1.8339 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6596 0.4657 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 2.1426 2.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3469 2.3837 2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -3.4586 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 -3.3536 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4082 -1.8592 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 -3.2156 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 -4.2150 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4833 -0.5657 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -1.5188 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2196 -1.3812 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1181 -2.8978 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5138 -0.4198 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0911 0.5766 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 -2.6225 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6779 -1.6186 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 0.8989 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8990 -0.9115 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 -2.7719 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7240 -3.7900 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 -3.9081 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8388 1.2878 -2.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 1.1781 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2104 3.9244 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2261 4.0663 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2783 2.0354 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 2.5715 2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7385 2.9995 3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 32 1 0 0 0 0
3 32 1 0 0 0 0
4 32 1 0 0 0 0
5 17 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 56 1 0 0 0 0
11 30 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 48 1 0 0 0 0
22 28 1 0 0 0 0
22 29 2 0 0 0 0
23 26 2 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
31 34 1 0 0 0 0
31 57 1 0 0 0 0
33 34 2 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-ethyl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
4.2 InChl
InChI=1S/C23H25F3N4O3S/c1-2-29(15-17-5-3-4-6-20(17)23(24,25)26)22(31)16-9-11-30(12-10-16)34(32,33)19-7-8-21-18(13-19)14-27-28-21/h3-8,13-14,16H,2,9-12,15H2,1H3,(H,27,28)
4.3 InChlKey
FJPQEOQGIZSLES-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC1=CC=CC=C1C(F)(F)F)C(=O)C2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NN=C4
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
