3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
1.1573 -3.4004 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1985 1.7782 -2.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 2.5430 0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 0.5764 -0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6590 -1.6992 0.8592 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3791 -0.2911 0.4431 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1392 0.0438 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 0.4967 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 -0.0333 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 -2.7325 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9193 -1.6762 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2162 -2.3474 -0.6866 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9036 -1.0435 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2149 1.5637 -1.1352 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3263 -0.2718 2.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5157 1.8467 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5732 2.3593 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7607 1.1637 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 -0.8189 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1176 1.3662 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 0.3814 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 -4.6217 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8980 1.0455 -3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6722 3.6038 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1159 0.1676 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 -0.3591 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6682 -0.4642 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2831 -3.6278 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 -3.0118 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0346 -1.9144 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 -2.3781 2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 -2.2114 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 1.9388 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8408 0.0398 3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 2.4353 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 3.3860 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 1.9635 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 -1.5808 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2476 -5.2755 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3149 -4.4812 -1.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 -5.1312 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 1.1121 -3.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4755 1.4865 -4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 0.0033 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6399 3.8820 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 3.3152 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1766 4.4698 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9442 0.7132 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 0.3950 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0415 -0.9103 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 25 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 26 1 0 0 0 0
7 27 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 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 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
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,9R,13bS)-2,9,11,12-tetramethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline
4.2 InChl
InChI=1S/C20H25NO4/c1-22-14-6-5-13-7-8-21-12-19(25-4)15-9-17(23-2)18(24-3)10-16(15)20(13,21)11-14/h5-7,9-10,14,19H,8,11-12H2,1-4H3/t14-,19-,20-/m0/s1
4.3 InChlKey
IUMRZRWBQPPMSS-GKCIPKSASA-N
4.4 Canonical SMILES
COC1CC23C(=CCN2CC(C4=CC(=C(C=C34)OC)OC)OC)C=C1
4.5 lsomeric SMILES
CO[C@@H]1C[C@@]23C(=CCN2C[C@@H](C4=CC(=C(C=C34)OC)OC)OC)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
