3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-2.9888 -0.9893 0.5946 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 -1.8743 0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3300 -0.2485 1.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8067 3.1781 0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 -2.4223 -0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3749 -1.8561 0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1844 1.0937 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 1.2976 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 -0.1495 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5669 2.6131 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 1.0206 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 -1.2107 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 0.4866 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7905 2.2676 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8178 0.1683 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 3.1604 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8061 2.3372 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7263 -3.2878 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 -3.1412 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3997 -2.4431 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4113 -0.5442 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9207 0.0765 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8404 -1.4339 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3570 -0.7531 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 -0.5317 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8323 2.5383 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6699 -0.3666 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7384 0.7564 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 4.1276 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8518 4.1851 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 2.7452 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4151 -2.7895 -1.7560 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8272 -3.6088 -0.2934 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2759 -4.1848 -1.1403 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7494 -2.5227 1.7421 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6050 -4.0419 0.8749 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2276 -3.4394 1.8227 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2832 -1.4732 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4241 -2.8540 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7119 -1.6939 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 -3.2599 -1.2727 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 6 1 0 0 0 0
1 15 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
M ISO 6 32 2 33 2 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
4.2 InChl
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/i2D3,3D3
4.3 InChlKey
KQKPFRSPSRPDEB-XERRXZQWSA-N
4.4 Canonical SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)NC)C([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
