3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-0.5155 -2.8970 -0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9741 -3.8896 -0.4985 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6522 -0.9566 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8718 1.7728 -0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4339 2.5618 0.1874 N 0 3 0 0 0 0 0 0 0 0 0 0
1.1607 1.6729 0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5760 1.8723 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3849 0.1851 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0049 2.1914 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 0.5035 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6802 -0.3617 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2099 3.9271 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8357 2.8083 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 -0.6482 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 1.3456 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 -0.0478 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -1.7346 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4789 -2.0220 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 -2.5590 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 1.9438 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2778 -0.7977 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6496 1.1750 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5375 -0.1932 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9473 -4.7392 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1191 -1.1131 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8740 1.7648 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2521 1.7837 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 2.5259 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2562 2.1484 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2275 3.2315 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5860 -0.0042 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4136 0.6149 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8978 3.7636 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 4.4819 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4428 4.4736 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8423 1.8590 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1143 3.4938 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 3.2644 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 -2.1601 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5913 3.0138 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 -1.8572 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1337 -3.7749 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5556 1.0876 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9866 -4.6638 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -4.4835 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0831 -5.7708 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0322 -1.7142 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3518 -0.1414 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3723 -1.6355 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 42 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 43 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 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 39 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 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
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,9-diol
4.2 InChl
InChI=1S/C20H23NO4/c1-21(2)6-5-11-9-17(25-4)20(23)19-13-10-16(24-3)15(22)8-12(13)7-14(21)18(11)19/h8-10,14H,5-7H2,1-4H3,(H-,22,23)/p+1
4.3 InChlKey
ZDVDVLRYVOZWMP-UHFFFAOYSA-O
4.4 Canonical SMILES
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)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
