3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-1.7847 -3.1209 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0051 0.6626 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2686 2.7400 0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1120 2.1825 -0.5233 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9895 -0.4352 -0.2217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -1.5980 0.2155 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9881 -2.6458 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 -2.4147 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4058 -0.2686 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 -1.0399 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8718 0.0129 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3764 -1.9708 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4890 0.7198 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3670 -0.8838 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9200 0.4311 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1533 -0.8096 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 1.2782 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6592 0.4571 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 1.4974 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8537 1.4578 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7362 -1.1734 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2187 1.1696 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6589 -0.1437 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5792 1.0639 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 2.8313 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5645 -3.6279 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2362 -2.6523 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9912 -2.4892 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9758 -3.1830 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 1.7563 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8360 -1.6248 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 2.1159 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5230 2.4875 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 -2.1924 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2406 2.7068 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4819 0.3850 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1337 2.0007 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4445 0.2807 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6504 1.2217 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 3.5864 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7830 3.3293 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0962 2.1151 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 35 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 23 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 23 2 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,10-dihydroxy-3,11-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
4.2 InChl
InChI=1S/C19H17NO5/c1-24-17-6-10-3-4-20-14(12(10)8-15(17)21)5-11-7-18(25-2)16(22)9-13(11)19(20)23/h5-9,21-22H,3-4H2,1-2H3
4.3 InChlKey
UCWPLDKBESNIMB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CCN3C2=CC4=CC(=C(C=C4C3=O)O)OC)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 |
| 番荔枝 |
Custard Apple |
Annona squamosa |
7. 相关靶点
8. 相关疾病
