3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.9377 -4.0752 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1794 -2.4730 0.6417 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.7588 -1.2361 -0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7942 0.4241 -0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 2.0809 -0.0760 N 0 3 0 0 0 0 0 0 0 0 0 0
1.4907 1.5277 -0.3110 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9163 1.1398 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 0.0299 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 2.3113 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8552 -0.2688 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 -0.8139 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 2.2155 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 3.4634 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0271 -0.5056 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9482 1.7891 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1434 0.4047 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2905 -2.1892 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1002 -1.8924 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 -2.7245 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0359 2.6758 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 -0.0388 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5322 0.8521 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3238 2.2069 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7919 -4.8967 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6001 -0.0071 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3001 1.6872 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9234 1.5603 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 1.1386 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 3.3764 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6135 2.2098 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3367 -0.2941 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 -0.9267 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 1.2898 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3641 2.4179 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 3.0526 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 3.3860 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1285 3.7721 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4403 4.1771 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1600 -2.8423 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 3.7368 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1562 2.9049 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 -1.5637 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 -5.9358 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 -4.6306 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 -4.8110 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5715 -0.3206 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1361 -0.8588 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7563 0.8129 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
3 21 1 0 0 0 0
3 42 1 0 0 0 0
4 22 1 0 0 0 0
4 25 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 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 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 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 17 2 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 41 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
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
M CHG 2 2 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
(6aR)-11-hydroxy-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1-olate
4.2 InChl
InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/t13-/m1/s1
4.3 InChlKey
YLRXAIKMLINXQY-CYBMUJFWSA-N
4.4 Canonical SMILES
C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)[O-])OC)C
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
7. 相关靶点
8. 相关疾病
