3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
2.4729 0.1518 -0.9855 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7432 -0.9587 -1.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5146 1.1823 -1.3389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9401 0.8806 -0.5372 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 -2.9373 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 2.7863 -0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9070 1.9420 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 -0.0091 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0185 1.5736 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0116 0.8282 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9849 -0.5242 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6763 -1.2264 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7417 -1.1819 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5140 -0.5151 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1064 -0.7888 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7268 -2.5342 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 -2.5734 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6138 0.5555 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 -3.2559 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8791 -1.8895 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8079 1.4560 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4126 3.6311 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3756 3.4070 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9456 2.0547 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1342 2.8948 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6012 -0.2785 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 -0.9208 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 0.9070 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4541 2.4501 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5898 1.5366 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7103 0.2182 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7454 -1.2253 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 0.2696 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4979 0.5372 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5675 0.4636 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 0.9923 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 -3.1173 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 -4.3063 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9511 -2.0225 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3359 -3.8718 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5371 0.9807 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8628 1.5172 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1075 3.1807 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4518 3.7904 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8295 4.6088 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6355 4.4633 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3273 3.3652 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 2.9605 1.9048 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 7 1 0 0 0 0
4 8 1 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 40 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine
4.2 InChl
InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
4.3 InChlKey
WKEMJKQOLOHJLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3
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
