3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
1.6336 -1.8498 0.3559 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 1.3513 1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6586 1.4081 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5707 -0.0658 -0.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8969 2.2707 -0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2241 -2.1283 0.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4364 0.0847 -0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2166 0.3602 -0.4631 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0492 -0.4496 -0.5443 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1030 -0.4896 0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8357 0.0290 0.6834 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4495 -1.8745 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7506 1.6643 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5689 -0.4032 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 0.0437 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 0.5292 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -1.2628 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1022 -1.0591 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 1.1600 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7196 0.5705 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3164 1.1733 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 -1.0456 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4574 -1.2005 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2405 -0.2711 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 0.0705 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8293 0.9987 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3421 3.2939 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4083 -3.1466 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8872 0.2384 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 0.5106 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6028 -0.2700 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9749 -0.2109 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6178 -0.5849 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2781 -2.5658 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 -2.2506 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5250 2.1815 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 2.3449 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9923 1.2006 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4739 -1.9833 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6344 -1.9321 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3496 2.0235 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8712 -1.8598 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5915 0.6616 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2187 1.8637 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4980 3.7095 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0956 2.9038 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7941 4.0916 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4448 -3.5759 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9237 -2.7478 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0247 -3.9365 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1552 -0.1295 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1269 1.2868 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8050 -0.3457 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 20 1 0 0 0 0
3 26 1 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 28 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 23 2 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(6R)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
4.2 InChl
InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14?,15?,20?,21-/m0/s1
4.3 InChlKey
ONDWGDNAFRAXCN-HMRZPLOASA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5
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
