3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
0.0620 2.9681 0.0554 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 2.5336 -0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2138 0.4695 0.9432 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3751 0.6424 -0.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6747 -1.1317 -0.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8819 -0.9700 0.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6787 0.7158 -0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8376 0.7314 0.0610 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0254 2.1182 0.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1399 2.1437 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3539 -0.3840 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 -0.3375 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7751 -0.6105 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 -0.5338 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7992 0.1108 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9704 0.2219 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0303 -1.5426 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 -1.4726 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0835 -0.1310 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2618 0.0069 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3402 -1.7685 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5654 -1.6706 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 -1.0454 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5514 -0.9140 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2180 -0.1688 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3977 0.0189 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 0.6242 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1141 0.6473 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0972 2.1621 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 2.5294 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 2.2235 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3298 -0.1618 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8080 -1.3298 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 -0.1018 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 -1.2988 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 3.2217 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6094 0.8285 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7577 0.9497 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 -2.0966 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4518 -2.0533 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5518 -2.4876 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7976 -2.3947 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7512 0.6022 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9317 -0.6783 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9128 0.7955 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1222 -0.4633 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 36 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 25 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
4.2 InChl
InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20?/m0/s1
4.3 InChlKey
DIYWRNLYKJKHAM-VKWYCSODSA-N
4.4 Canonical SMILES
C1C(C(C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
4.5 lsomeric SMILES
C1[C@@H]([C@H](C(O1)O)CC2=CC3=C(C=C2)OCO3)CC4=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
