3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
0.6983 3.1792 1.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 2.7934 -0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7619 -1.9464 1.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3762 -4.0485 1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9257 -4.3088 -0.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 0.8591 1.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1149 0.4150 -1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9301 1.9445 -0.2397 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4673 1.8051 -0.1290 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2062 0.7081 0.3935 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9093 0.5375 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9471 -0.6152 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 -0.6939 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 3.2452 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 3.0081 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2305 0.6293 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -1.8065 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 -1.9438 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0709 -3.0147 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 -3.1177 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2883 0.7812 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4602 0.4071 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7866 -3.3638 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5987 0.7097 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7705 0.3354 -1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 0.4868 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 4.3512 2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 3.8731 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6467 -5.0712 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 -0.3232 1.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2746 0.1846 -2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6945 2.0123 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7484 1.6930 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 0.8604 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6973 0.6266 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 0.4051 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8878 4.1319 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6538 3.3452 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 3.9276 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0112 3.1338 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 -1.9905 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 0.9571 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 0.2783 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 -3.7890 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8539 -3.5281 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 0.1578 -3.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 4.4759 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4979 4.2373 3.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 5.2326 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 3.9886 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4447 3.6464 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 4.8023 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 -5.9945 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5840 -5.3291 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9383 -4.5127 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9550 -0.0405 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5155 -1.0220 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3506 -0.8029 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8609 1.0064 -3.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3506 0.1573 -3.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8711 -0.7895 -3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 27 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 29 1 0 0 0 0
6 24 1 0 0 0 0
6 30 1 0 0 0 0
7 26 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
21 24 1 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R,8R,9S)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
4.2 InChl
InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1
4.3 InChlKey
LBJCUHLNHSKZBW-XGHQBKJUSA-N
4.4 Canonical SMILES
COCC1CC2=CC(=C3C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC
4.5 lsomeric SMILES
COC[C@@H]1CC2=CC(=C3C(=C2[C@@H]([C@H]1COC)C4=CC(=C(C=C4)OC)OC)OCO3)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
