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
-0.9374 4.0752 -0.4945 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1797 2.4730 -0.6411 O 0 5 0 0 0 0 0 0 0 0 0 0
2.7586 1.2356 0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7941 -0.4245 0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9300 -2.0809 0.0764 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.4908 -1.5276 0.3111 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9164 -1.1394 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
-0.4444 -2.3112 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8553 0.2689 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4603 0.8139 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0828 -3.4630 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2916 -2.2161 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0271 0.5056 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9482 -1.7891 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 -0.4048 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2904 2.1893 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 1.8924 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 2.7245 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 -2.6757 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 0.0386 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5322 -0.8522 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3238 -2.2070 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 4.8967 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6000 0.0077 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2998 -1.6871 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6453 -1.1377 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9234 -1.5600 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6138 -2.2096 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4844 -3.3764 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4404 0.9271 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3366 0.2939 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8012 -3.3851 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1286 -3.7718 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 -4.1769 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0373 -1.2907 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3643 -2.4185 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7308 -3.0534 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 2.8424 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8814 -3.7367 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1562 -2.9049 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9717 1.5630 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 5.9358 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6727 4.8111 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 4.6306 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5714 0.3208 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7561 -0.8118 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 0.8597 -1.0615 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
(6aS)-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-/m0/s1
4.3 InChlKey
YLRXAIKMLINXQY-ZDUSSCGKSA-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
