3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-0.9651 1.6998 -0.3883 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 1.7987 -1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 2.9109 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4822 1.1767 0.2504 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7661 -2.1770 1.4382 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4377 0.4412 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 0.2211 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6046 -0.5165 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 1.4288 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 0.8499 1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2618 0.4808 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 -0.0411 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6357 -1.0054 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 -0.8007 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 -0.7701 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 0.5326 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4873 -0.5172 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2683 -1.4117 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0427 -0.4137 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4905 -1.4635 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3411 -2.4236 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2730 1.9907 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 0.8781 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 0.1068 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 -1.5767 -1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7059 -0.6079 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -0.1221 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6198 -1.1627 -3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8741 1.2972 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8893 -0.5823 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6420 -0.3631 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6566 -2.2364 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5707 -2.3160 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8925 -2.8217 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4861 -2.6164 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 -3.3810 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2858 -2.0691 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-(4-methylphenyl)sulfonylindol-4-yl]methanamine
4.2 InChl
InChI=1S/C16H16N2O2S/c1-12-5-7-14(8-6-12)21(19,20)18-10-9-15-13(11-17)3-2-4-16(15)18/h2-10H,11,17H2,1H3
4.3 InChlKey
JHRFJDRMDHBZPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C=CC=C32)CN
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
