3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
6.0578 0.3284 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5787 2.2166 0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9744 -0.0327 -0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9069 2.7465 -0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2546 -1.6034 0.0314 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.3603 -0.3374 0.5008 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4143 0.8257 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5571 -2.7654 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6209 -1.7402 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 -0.2486 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8855 -2.7115 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 0.6875 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4935 -0.5506 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 -1.3930 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8882 -0.6627 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 0.9539 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7383 1.7869 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 -1.3037 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7001 0.4397 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9343 1.0308 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1257 1.6627 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6346 -0.0955 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5332 -1.9603 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7383 -0.0475 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 2.4678 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3849 0.3060 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2459 -0.2699 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1320 1.7752 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 0.8926 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 -2.7969 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0482 -3.6965 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 -2.6349 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6002 -1.8807 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 -3.5283 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7173 -2.8646 -1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 1.8442 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2882 2.7408 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5157 -2.1852 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5639 -1.8386 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0031 -2.4397 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5431 -2.6388 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 3.5040 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8038 -0.1400 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3760 -1.0115 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6119 0.7198 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5945 3.4463 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8497 1.7097 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3033 2.4856 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4779 0.3200 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0152 1.2987 -2.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0265 -0.4410 -2.5055 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 20 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 13 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 13 1 0 0 0 0
12 17 2 0 0 0 0
13 15 2 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
23 39 1 0 0 0 0
23 40 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
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3,10-trimethoxy-9-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-ol
4.2 InChl
InChI=1S/C21H25NO4/c1-12-16-11-22-6-5-13-9-19(24-2)20(25-3)10-15(13)17(22)7-14(16)8-18(23)21(12)26-4/h8-10,17,23H,5-7,11H2,1-4H3
4.3 InChlKey
JUKVDJSYYRHQDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2CN3CCC4=CC(=C(C=C4C3CC2=CC(=C1OC)O)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
