3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
-5.7725 -0.6019 0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5954 -2.4580 -0.8383 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5968 0.1913 -1.5564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0211 -0.6954 0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 0.1514 -1.2360 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6842 4.0954 0.5638 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 0.6874 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6698 -0.3955 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 1.8736 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2286 -0.3915 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7567 0.6808 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9420 -0.8865 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3754 -1.4975 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 -0.3258 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4238 -0.4192 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7518 -1.4792 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 2.9553 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5495 -0.9151 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 -0.3053 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -0.8110 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6128 0.1721 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8017 -1.4008 1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 -1.3648 1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8741 -1.8952 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9475 -0.0593 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4614 5.0946 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1918 2.2982 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6652 1.5835 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 1.5079 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8662 -2.3443 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 3.2910 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8940 2.5371 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0888 -1.3384 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9752 0.6161 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 -1.8350 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 -1.7613 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4809 -1.7966 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3794 -2.5822 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2150 3.7793 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4838 0.8954 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4402 -0.7030 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0843 5.9431 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4089 5.4773 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 4.6925 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 16 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 10 2 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 26 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
14 21 2 0 0 0 0
15 16 2 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
20 23 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine
4.2 InChl
InChI=1S/C20H18N2O4/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16-6-12-2-3-17-20(26-11-23-17)15(12)9-22-16/h2-3,6-9,21H,4-5,10-11H2,1H3
4.3 InChlKey
VWHAIQHZMVRBJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCC1=CC2=C(C=C1C3=NC=C4C(=C3)C=CC5=C4OCO5)OCO2
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 |
| 石榴皮 |
Pomegrate Rind |
Pericarpium Grati |
| 延胡索 |
Corydalis tuber |
Rhizoma Corydalis |
| 紫花鱼灯草 |
Incised Corydalis |
Corydalis incisa |
7. 相关靶点
8. 相关疾病
