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
-0.0002 4.3738 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 2.8702 -0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 -1.9944 -1.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 -4.0173 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6514 -3.6274 0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4604 -0.2568 -1.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 -0.8600 0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4170 2.0234 0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9349 2.2972 0.6773 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0982 0.6848 -0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6028 1.1520 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 -0.4417 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 -0.2100 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3312 3.2068 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 2.5314 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3481 0.2698 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 -1.7248 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 -1.2649 1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7673 -2.7301 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 -2.5079 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2598 0.1934 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7561 -0.0329 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 -0.1858 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0758 -0.4118 1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 -4.5815 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9874 -0.4884 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 5.5256 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6695 3.1052 -1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0563 -1.8140 -2.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9633 0.0684 -3.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6087 -1.1522 2.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 1.9608 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1064 3.1993 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2080 0.8911 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 1.2981 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2565 1.1707 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 3.3271 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4135 3.0470 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1353 3.3628 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5602 1.6430 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0748 -1.1052 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8932 0.4516 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 0.0116 2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 -0.6341 2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5932 -5.4069 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 -4.9782 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 5.6996 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7415 5.4092 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 6.3900 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7029 3.3622 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2220 3.9406 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 2.2042 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 -1.9829 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6573 -2.5444 -2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 -0.8016 -2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6367 1.1124 -3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1853 -0.6316 -3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7974 -0.0413 -3.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6680 -1.4287 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4998 -0.2712 2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0489 -2.0148 2.6068 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 29 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 23 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 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 26 2 0 0 0 0
24 26 1 0 0 0 0
24 44 1 0 0 0 0
25 45 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
5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
4.2 InChl
InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)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
4.3 InChlKey
LHQDZANQXMRHIV-UHFFFAOYSA-N
4.4 Canonical SMILES
COCC1CC2=CC3=C(C(=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OC)OCO3
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
