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
2.0623 2.4360 0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 1.2970 -0.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2484 -0.1013 0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9169 -2.2279 -1.0953 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6999 -1.0436 -0.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0614 1.2693 -0.0809 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5813 -0.0061 -0.4537 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0496 -1.1529 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0965 -0.0094 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 2.4791 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0231 2.2865 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7820 1.0789 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5458 -1.1177 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4510 1.3764 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 0.1034 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 -1.1092 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 1.0292 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2897 -2.3028 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6123 0.1335 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2270 -1.1435 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8944 -0.0778 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3404 -1.0548 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 -2.2713 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5529 1.7178 -1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7610 -0.6648 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4334 -0.9238 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3505 -0.1362 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3271 -2.1202 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2077 -1.0688 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9926 2.6968 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1876 3.3301 0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6421 3.1870 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7736 2.1462 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3247 -1.9455 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 1.8634 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 -3.2589 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2428 -3.1998 0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2903 -2.8674 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9999 2.7152 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2556 1.0364 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 1.7699 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8528 -0.6172 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4593 -1.7127 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4144 -0.0938 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2289 -1.7758 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1845 0.0119 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4997 -0.9169 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 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 38 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 23 2 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
22 23 1 0 0 0 0
23 37 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13aS)-2-hydroxy-3,9,10-trimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
4.2 InChl
InChI=1S/C20H21NO5/c1-24-16-5-4-12-8-14-13-10-15(22)17(25-2)9-11(13)6-7-21(14)20(23)18(12)19(16)26-3/h4-5,9-10,14,22H,6-8H2,1-3H3/t14-/m0/s1
4.3 InChlKey
CEQXFBGTZBZJQF-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2=O)OC)O)C=C1)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
