3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 51 0 1 0 0 0 0 0999 V2000
1.4591 0.3754 1.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 0.1446 -1.3092 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 2.8903 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 1.4823 0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4980 0.6356 0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0895 -1.2525 -0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5562 -1.9639 1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1042 -1.1840 -0.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0798 0.8460 -0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0698 1.5829 0.1568 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6425 -0.1790 0.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1786 0.7149 0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6931 1.5852 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2353 0.2613 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0978 -0.4972 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0889 0.3046 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 -1.5988 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5537 0.8363 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4045 -0.0256 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7829 -1.9113 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7422 -1.1037 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8661 -0.2664 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 1.2913 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5620 -0.1473 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 -0.8830 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6827 0.6488 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9669 -0.4376 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8372 -2.1491 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 1.4928 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -1.1136 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1488 -0.1185 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3744 2.4310 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 1.6144 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 0.9379 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5859 -0.7160 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7095 3.3674 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8513 1.1655 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 -2.2190 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0532 -2.7595 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 -0.6253 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2019 2.1502 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1737 0.5057 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1884 -0.5405 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3817 0.9964 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6217 -2.0716 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8696 -3.1534 0.2306 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 10 1 0 0 0 0
3 36 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 24 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 28 1 0 0 0 0
8 27 1 0 0 0 0
8 28 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 29 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
23 26 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,6S,6aR)-6-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yloxy)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
4.2 InChl
InChI=1S/C20H18O8/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)28-12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m1/s1
4.3 InChlKey
RXQJOTWPTKUQPD-WNISUXOKSA-N
4.4 Canonical SMILES
C1C2C(OCC2(C(O1)OC3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6
4.5 lsomeric SMILES
C1[C@@H]2[C@H](OC[C@@]2([C@H](O1)OC3=CC4=C(C=C3)OCO4)O)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
