3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-3.9989 -0.8065 0.5263 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.4406 0.2624 -0.1387 N 0 3 0 0 0 0 0 0 0 0 0 0
1.9768 -2.0227 -0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0635 -0.0755 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1837 -0.3827 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2009 -0.7828 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 0.0823 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3032 0.5898 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4188 1.4489 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4228 -0.7207 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 -2.0703 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 1.4758 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7036 -0.1979 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 2.0129 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 1.1870 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 -0.9477 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6779 0.7753 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 -1.1742 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1185 0.4882 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3156 0.7856 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 1.4673 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2959 -0.2824 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0416 1.1335 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8079 2.2335 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 1.7866 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1123 -3.0164 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5565 -2.8266 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6734 2.1344 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5456 -0.8400 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 3.0870 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8437 1.6254 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 27 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
M CHG 2 1 -1 2 1
4. 国际命名与标识
4.1 IUPAC Name
2-(1H-indol-3-yl)-N,N-dimethylethanamine oxide
4.2 InChl
InChI=1S/C12H16N2O/c1-14(2,15)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
4.3 InChlKey
FSRSWKRQDYWUFG-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+](C)(CCC1=CNC2=CC=CC=C21)[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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红母鸡草 |
Hookedhairypod Tickclover |
Desmodium gangeticum |
| 芦竹根 |
Giantreed Rhizome |
Arundo donax |
| 排钱草 |
Beautiful Phyllodium |
Desmodium pulchellum [Syn. Phyllodium pulchellum] |
7. 相关靶点
8. 相关疾病
