3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
3.3834 1.0553 0.6218 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2073 2.4417 0.8937 O 0 5 0 0 0 0 0 0 0 0 0 0
2.2449 1.7067 1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1116 0.0138 1.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8306 1.8001 -0.1536 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.0818 -3.4479 0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5075 2.2395 0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5712 -0.1633 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0690 0.5835 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 -1.3446 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3754 -1.3365 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 -2.6685 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1421 -2.6569 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 -0.3208 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8589 -0.6744 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 2.7509 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2296 1.4320 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 0.3957 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2977 -3.0369 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2162 -2.0122 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0883 3.2427 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9791 0.5007 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 -0.4771 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 0.9232 -1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7079 -0.0373 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0892 -3.1004 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2786 0.7212 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 -4.4579 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4854 3.6226 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3943 2.2278 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8860 3.0446 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 0.9105 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7540 2.3621 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1693 0.8038 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 1.1869 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 0.0106 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5768 -4.0781 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2220 -2.2800 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4778 1.9227 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0596 3.5677 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1918 2.8391 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7397 4.1169 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 5 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 28 1 0 0 0 0
7 21 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 19 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
M CHG 2 2 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
N,N-dimethyl-2-[5-(methylsulfamoylmethyl)-1H-indol-3-yl]ethanamine oxide
4.2 InChl
InChI=1S/C14H21N3O3S/c1-15-21(19,20)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2,3)18/h4-5,8-9,15-16H,6-7,10H2,1-3H3
4.3 InChlKey
GRHYJEBKFWDYFD-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CC[N+](C)(C)[O-]
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
