3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-3.4443 -2.3816 1.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0270 3.6189 0.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6224 -2.3285 -0.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 -0.5085 0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 1.9779 0.1715 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3370 0.5480 -0.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1615 -0.3440 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 0.3882 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 0.2747 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9851 2.6140 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6149 2.6588 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5355 2.5168 1.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0359 1.1952 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 -1.7932 0.3870 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9805 1.5721 -2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 -0.8740 -1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5980 -1.8897 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 -0.9013 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 0.9130 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 -1.1678 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -0.2625 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 -2.3252 2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6337 -3.4627 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1344 -0.0387 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1612 0.0976 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 -0.3398 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3207 2.1210 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3106 3.6579 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 3.0499 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3466 3.4717 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 2.6416 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 -2.3894 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3692 1.7425 -3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 -0.9839 -2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 -2.8343 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1492 -1.6386 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0636 1.6281 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7575 4.4363 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2584 -2.6286 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9741 -3.0292 2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5103 -1.3340 2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6144 -3.7266 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 -3.2666 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 -4.3051 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8686 -0.5013 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 -0.3173 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 1.0514 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 18 2 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,9R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
4.2 InChl
InChI=1S/C19H23NO4/c1-22-13-5-4-12-6-7-20-11-16(21)14-8-17(23-2)18(24-3)9-15(14)19(12,20)10-13/h4-6,8-9,13,16,21H,7,10-11H2,1-3H3/t13-,16-,19-/m0/s1
4.3 InChlKey
QWWCVLZNFFVFTR-AXHNFQJDSA-N
4.4 Canonical SMILES
COC1CC23C(=CCN2CC(C4=CC(=C(C=C34)OC)OC)O)C=C1
4.5 lsomeric SMILES
CO[C@@H]1C[C@@]23C(=CCN2C[C@@H](C4=CC(=C(C=C34)OC)OC)O)C=C1
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
