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
4.8746 1.3258 0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3997 -2.2919 0.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7900 0.0554 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 -1.0227 -0.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5633 1.3222 -0.3565 N 0 3 1 0 0 0 0 0 0 0 0 0
-0.0917 0.0937 0.3391 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1528 2.5852 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0404 1.4016 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6260 -1.1918 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6110 0.0688 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 2.5716 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5056 1.2594 -1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8052 0.1129 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 1.2612 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1343 -1.1174 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 -1.1134 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2070 0.1391 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 1.2368 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 -2.3013 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 -1.1234 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4294 0.0507 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9376 -1.0448 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2745 -2.2646 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1826 1.7809 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 -3.0978 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4250 1.3042 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 0.2300 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 3.4566 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0423 2.6081 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 1.7064 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 2.1982 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 -1.4583 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 -2.0217 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7350 2.8193 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1300 3.3683 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 1.0317 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1830 0.4820 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 2.2308 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8248 -2.0453 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 2.1848 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 -3.2612 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8295 -3.1959 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6320 -1.9342 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2805 1.8607 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8993 1.1062 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6379 2.7719 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 -3.9890 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3081 -2.5532 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7489 -3.4116 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5047 1.1216 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2305 2.0353 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1629 1.6843 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 26 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 8 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
22 23 1 0 0 0 0
23 42 1 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
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
2,3,9-trimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-10-ol
4.2 InChl
InChI=1S/C21H25NO4/c1-22-8-7-14-10-19(24-2)20(25-3)11-15(14)17(22)9-13-5-6-18(23)21(26-4)16(13)12-22/h5-6,10-11,17H,7-9,12H2,1-4H3/p+1
4.3 InChlKey
XIECYMHDZZEAND-UHFFFAOYSA-O
4.4 Canonical SMILES
C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)O)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
