3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-2.1460 1.7273 -0.4741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2218 -0.5547 0.6928 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5104 0.0600 -0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 -0.4693 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 -0.4884 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1170 0.0213 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 0.6386 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2215 -1.6335 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3760 0.6205 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9160 -0.5246 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 -1.6515 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3670 0.5695 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1822 2.6856 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1732 -1.0009 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4973 -1.4738 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 0.1700 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0164 -0.6448 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 1.0216 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 1.5344 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -2.5173 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 -2.5465 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 0.6586 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -0.0682 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0973 1.5934 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4061 0.5779 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1822 3.0910 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5803 2.2360 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8411 3.5040 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 -2.0341 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1648 -0.3496 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1667 -0.9610 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 11 2 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 21 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-N-methylethanamine
4.2 InChl
InChI=1S/C11H17NO2/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3/h4-5,8,12H,6-7H2,1-3H3
4.3 InChlKey
HNJWKRMESUMDQE-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCC1=CC(=C(C=C1)OC)OC
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 |
| 草乌 |
Kusnezoff Monkshood Root |
Radix Aconiti Kusnezoffii |
7. 相关靶点
8. 相关疾病
