3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
0.2297 2.8134 -0.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3317 3.6122 -0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4228 1.1183 0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8799 -1.5509 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 -2.8042 -0.1457 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1861 -1.9304 0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4853 -0.4403 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 -2.2942 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8185 0.0109 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5526 -2.3325 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4108 0.4837 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9604 -0.9667 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2331 -1.3771 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 -0.0146 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 1.3753 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7207 1.8482 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 -4.2061 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0429 2.2889 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5438 -1.8787 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0839 0.8028 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3855 0.2932 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 -1.0449 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 4.3868 0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0552 1.8070 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9671 -2.0547 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1140 -2.2237 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 -3.3239 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 -2.2818 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3859 -3.0240 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7779 -0.5720 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 -1.0767 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1155 1.7232 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8533 -4.3233 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2949 -4.6454 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9858 -4.8134 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -2.9257 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 1.8396 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2014 3.6701 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4939 -0.8477 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 4.0301 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6657 5.4254 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5756 4.3476 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3492 2.4905 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4535 1.1002 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8844 2.3917 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 38 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol
4.2 InChl
InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
4.3 InChlKey
LINHZVMHXABQLB-ZDUSSCGKSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)O)OC
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC
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 |
| 番荔枝 |
Custard Apple |
Annona squamosa |
| 厚壳桂 |
Chinese Cryptocarya |
Cryptocarya chinensis |
| 苦地丁 |
all - grass of Bunge Corydalis |
Herba Corydalis bungeae |
| 香唐松草 |
Tibetan Meadowrue |
Thalictrum foetidum |
| 延胡索 |
Corydalis tuber |
Rhizoma Corydalis |
7. 相关靶点
8. 相关疾病
