3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
5.2842 -2.0223 -0.9174 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 -3.8795 0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2016 -1.8913 1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5337 -0.1436 -0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 0.6296 -1.0677 N 0 3 0 0 0 0 0 0 0 0 0 0
1.2451 0.7563 -1.0751 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9080 -0.2654 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 -0.4926 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 -1.2184 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3102 -1.4326 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3368 -0.2612 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6272 1.9311 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 1.4653 -1.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0365 0.6261 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 -0.7058 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0079 -2.5645 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3213 1.4810 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 -1.8398 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -1.0975 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 -2.7689 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2368 3.0430 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3733 1.9122 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4421 0.6511 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5072 -1.0633 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1734 -0.1903 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5928 4.1359 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7291 3.0050 1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3389 4.1169 1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7180 5.2859 2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8712 -1.0216 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6821 -3.7737 1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 -3.1771 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1662 0.7700 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5078 0.9195 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5978 -2.2019 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1497 -0.8852 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 2.1366 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 0.0574 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5073 -3.2919 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8262 2.1758 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6271 -1.7894 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 3.0719 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9018 1.0722 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9749 1.3358 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0654 4.9972 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5243 2.9797 3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8891 5.9989 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 4.9719 3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 5.7974 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9035 -1.3306 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9212 -0.0531 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3700 -0.9577 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1570 -4.7358 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9817 -3.5440 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4588 -3.0044 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1024 -3.7151 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 -3.7477 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1883 -3.0811 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2483 0.6845 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8657 1.7980 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9194 0.5256 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 30 1 0 0 0 0
2 20 1 0 0 0 0
2 31 1 0 0 0 0
3 24 1 0 0 0 0
3 32 1 0 0 0 0
4 25 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 19 2 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 23 2 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
19 24 1 0 0 0 0
19 41 1 0 0 0 0
21 26 1 0 0 0 0
21 42 1 0 0 0 0
22 27 2 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
(8S)-2,3,10,11-tetramethoxy-8-(4-methylphenyl)-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
4.2 InChl
InChI=1S/C28H28NO4/c1-17-6-8-18(9-7-17)28-22-16-27(33-5)25(31-3)14-20(22)12-23-21-15-26(32-4)24(30-2)13-19(21)10-11-29(23)28/h6-11,13-16,28H,12H2,1-5H3/q+1/t28-/m0/s1
4.3 InChlKey
SGPKULBKXDBHAB-NDEPHWFRSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)[C@H]2C3=CC(=C(C=C3CC4=[N+]2C=CC5=CC(=C(C=C45)OC)OC)OC)OC
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
