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
4.3198 -1.3918 0.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9673 2.0978 0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7660 0.9068 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2176 -0.2101 -0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0993 -1.3954 -0.1875 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.5949 -0.1854 0.3177 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1045 1.0435 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6368 -2.6170 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 -0.1840 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4716 -1.4611 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 -2.6262 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 0.9989 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 -1.3607 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2666 -0.2089 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8720 0.9657 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6654 -0.2337 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 -1.3523 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 2.1569 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2487 0.9617 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8763 -0.1945 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4056 0.9263 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 2.1198 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 -1.6490 1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5078 2.2768 1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4746 0.6160 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4850 -0.1428 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 1.9593 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1617 1.1236 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8031 -2.6911 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0695 -3.5051 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -2.3100 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 -1.6334 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5511 -3.4918 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7898 -2.7376 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4082 1.8772 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 -2.2609 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8662 3.0943 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3250 3.0269 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4762 -1.0969 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0015 -2.6470 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6360 -1.6227 2.4151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2740 -0.9201 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7055 2.3265 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1986 1.4643 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0587 3.2212 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2659 1.3749 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2061 -0.3764 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5452 0.6280 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 12 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 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 21 2 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 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
4. 国际命名与标识
4.1 IUPAC Name
(13aS)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
4.2 InChl
InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
4.3 InChlKey
BMCZTYDZHNTKPR-INIZCTEOSA-N
4.4 Canonical SMILES
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC
4.5 lsomeric SMILES
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC
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
