3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-1.2422 0.7413 1.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 0.9032 -1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2949 1.9052 -1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1736 -0.2014 -0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5111 -2.2605 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1323 -2.1890 -1.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8494 1.8670 1.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8512 -0.4459 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -0.3495 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4370 -0.4060 0.3628 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6513 0.7101 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3138 0.7131 -0.2151 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1106 -0.1236 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2367 0.0773 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1313 0.4317 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 0.4040 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9810 1.3953 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 -0.7978 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 1.2837 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2924 -0.7623 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3251 1.0949 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0122 -1.0768 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6557 -1.0480 -0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0176 0.9979 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8269 -0.1079 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5183 -0.1680 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4634 1.0776 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9345 -2.3315 2.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1840 -3.0342 -1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4329 2.9034 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2962 -1.2032 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2841 -1.3226 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9185 -1.3883 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4371 1.7095 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1124 1.6646 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6158 0.3470 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4716 -1.0435 2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9564 0.6284 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 -0.7892 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6043 2.3488 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 -1.5412 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2721 2.1942 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5844 -1.4034 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1790 1.6100 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9227 0.9090 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7414 -1.6162 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0929 -2.1360 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3086 -3.3411 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7355 -3.8955 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 -3.4265 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7216 -2.5373 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0454 2.4799 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6555 3.5488 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0745 3.5061 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0871 -0.6691 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8171 -2.1873 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3772 -1.3425 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 27 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 24 1 0 0 0 0
7 30 1 0 0 0 0
8 26 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
12 16 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 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
4.2 InChl
InChI=1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21?/m0/s1
4.3 InChlKey
DHWUVPPRBIJJKS-MDOOXIRGSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OCO2)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC)OC
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3COC([C@H]3CO2)C4=CC5=C(C(=C4)OC)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
