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
0.2957 -2.9616 -2.4496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3296 -4.0515 1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1512 2.3013 -1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 3.7996 -0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 2.9792 0.5404 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1952 0.8104 2.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0784 1.4857 0.7498 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1257 -2.0663 -0.2743 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6112 -2.4996 -0.2569 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0267 -0.5995 -0.8022 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3962 -1.5568 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1214 0.3349 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 -0.1169 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7384 -3.0257 -1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8151 -3.9429 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.0376 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1211 1.6746 -0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 0.7846 0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1448 2.5384 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 2.1256 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 0.1362 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 0.3004 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 3.6419 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9191 0.6477 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 0.8121 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 0.9858 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0463 -3.8248 -3.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 -5.3706 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3404 2.4490 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 0.4406 3.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 1.8060 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 -2.1283 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 -2.4196 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 -0.6341 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0536 -1.6386 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4552 -1.8445 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 -2.7239 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6883 -4.0521 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 -4.6622 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8862 -4.1816 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1313 0.3699 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 -0.1305 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1154 0.1688 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0546 4.3259 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 3.9109 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2548 1.0523 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6578 -3.7282 -4.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9363 -4.8653 -2.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1021 -3.5376 -3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0948 -5.3889 3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9152 -6.0842 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5411 -5.6513 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8789 1.6819 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0163 2.0878 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0411 3.2718 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 0.6338 4.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 -0.6304 3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 1.0614 3.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8999 2.1899 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5991 2.6051 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2744 0.9161 -0.8721 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
(7S,8S,9R)-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+/m1/s1
4.3 InChlKey
LBJCUHLNHSKZBW-LZJOCLMNSA-N
4.4 Canonical SMILES
COC[C@H]1CC2=CC(=C3C(=C2[C@H]([C@@H]1COC)C4=CC(=C(C=C4)OC)OC)OCO3)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
