3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 50 0 1 0 0 0 0 0999 V2000
1.0782 -1.3274 -1.1834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 1.5961 -0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 2.4089 -1.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6591 -1.8030 0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9287 0.9804 1.5668 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8378 0.2650 0.6166 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0648 -0.6690 0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4682 0.3058 0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6946 -0.6184 0.2154 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3898 0.0071 -0.7335 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5961 0.2078 -0.7117 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0486 -1.8169 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1713 1.6761 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 0.1254 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0666 -0.0527 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5470 1.3323 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 -0.9799 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7582 0.6616 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7320 -1.0155 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8572 -0.8405 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0998 0.3874 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9022 1.4469 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0914 -1.2738 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5303 0.3403 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7485 -0.5544 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9125 -1.0957 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1718 0.3061 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 0.1101 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2119 -0.8918 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1650 0.6550 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 0.0274 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3332 -2.5159 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7190 -2.3628 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 1.9384 1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 2.4741 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -1.9202 0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 1.4025 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1912 -1.5706 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4483 2.3697 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6060 -2.0151 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 3.1485 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2314 -1.0859 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6636 -1.6319 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9193 1.0544 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5121 -0.1999 2.1942 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 16 1 0 0 0 0
3 41 1 0 0 0 0
4 20 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 24 1 0 0 0 0
6 26 1 0 0 0 0
7 25 1 0 0 0 0
7 27 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 28 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 23 2 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
21 25 2 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-ol
4.2 InChl
InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20+/m0/s1
4.3 InChlKey
KQRXQIPRDKVZPW-ISZNXKAUSA-N
4.4 Canonical SMILES
C1C2C(COC2C3=CC4=C(C=C3O)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
4.5 lsomeric SMILES
C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6
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
