3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.0030 2.9659 -2.3208 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6622 3.7503 1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0419 -4.0960 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9760 -3.4863 0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2691 -0.9022 2.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0969 -1.3566 0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3584 1.9217 -0.2011 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8657 2.2682 -0.1571 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1335 0.5002 -0.8160 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5894 1.2413 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2065 -0.5313 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 -0.1720 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4468 2.9738 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 3.6745 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 -0.0004 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0648 -1.8591 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3342 -1.1433 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -2.7808 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 -2.4336 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 -0.2292 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1909 -0.2275 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9230 -0.6849 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4744 -0.6835 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 -4.5382 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 -0.9121 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6937 3.9169 -3.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8886 5.0334 2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2724 -0.6454 3.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9739 -1.5638 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0123 1.9404 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2757 2.2112 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 0.5931 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2511 1.3031 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6644 1.4630 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 2.7283 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3443 3.9716 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 4.4506 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2324 3.8510 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 -2.1645 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2176 -0.8838 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 -0.0481 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 -0.0523 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1339 -0.8376 -2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9254 -4.9422 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0435 -5.3368 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3024 3.8604 -4.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 4.9292 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7633 3.6870 -3.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 5.0274 3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3663 5.8056 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 5.2512 2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7197 -0.8690 4.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 0.4113 3.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4104 -1.3119 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6030 -2.3491 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1816 -0.6286 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9274 -1.9168 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 25 2 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
4.2 InChl
InChI=1S/C23H28O6/c1-24-11-16-7-15-9-21-22(29-13-28-21)10-17(15)23(18(16)12-25-2)14-5-6-19(26-3)20(8-14)27-4/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1
4.3 InChlKey
MMIPPOIFVHVHAK-JTUHZDRVSA-N
4.4 Canonical SMILES
COCC1CC2=CC3=C(C=C2C(C1COC)C4=CC(=C(C=C4)OC)OC)OCO3
4.5 lsomeric SMILES
COC[C@H]1CC2=CC3=C(C=C2[C@H]([C@@H]1COC)C4=CC(=C(C=C4)OC)OC)OCO3
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
