3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-0.7330 -2.7386 -0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6763 -3.9223 -0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6257 -0.4098 0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 2.2915 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6916 2.4997 -0.0263 N 0 3 0 0 0 0 0 0 0 0 0 0
1.3693 1.7318 0.2812 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8357 1.7702 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4567 0.2178 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1889 2.2849 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9945 0.3437 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 -0.4298 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6302 3.9205 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9898 2.6142 -1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2524 -0.5311 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 1.5603 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 0.1771 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 -1.8233 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 -1.9289 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 -2.5678 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3097 2.2566 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 -0.4590 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4967 1.5989 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4736 0.2438 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -3.0079 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 -4.6889 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3540 -1.0036 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 1.9180 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5934 1.7789 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7568 2.3442 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3475 2.1498 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0593 3.3551 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7011 -0.1734 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4427 0.3468 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 4.3914 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 4.4907 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 3.8530 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8777 1.6338 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2890 3.3258 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0127 2.9840 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7233 -2.3286 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 3.3164 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3126 -1.4960 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 -3.6436 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2256 -2.0803 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0568 -3.5404 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3833 1.6928 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7535 -4.5252 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5444 -4.4323 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 -5.7470 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2622 -1.4535 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 -1.7894 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6403 -0.2504 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 17 2 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 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
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
(6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol
4.2 InChl
InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1
4.3 InChlKey
FGUCOPALAZXICJ-HNNXBMFYSA-O
4.4 Canonical SMILES
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC)C
4.5 lsomeric SMILES
C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC)C
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 |
| 关黄柏 |
Phellodendri Amurensis Cortex |
- |
| 橘络 |
Citri Fructus Retinervus |
- |
| 马尾莲 |
root and rhizome of Manyleaf Meadowrue |
Radix et Rhizoma Thalictri |
| 竹叶椒 |
Bambooleaf Pricklyash |
Zanthoxylum planispinum |
| 竹叶椒根 |
Bambooleaf Pricklyash Root |
Zanthoxylum planispinum |
7. 相关靶点
8. 相关疾病
