3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 52 0 1 0 0 0 0 0999 V2000
-1.0351 0.9985 -1.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8003 -0.2723 1.7785 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 2.7383 1.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 1.0694 0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 -2.0291 0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 -1.9940 0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1646 -0.1329 -0.6224 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0077 0.5323 -0.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8450 -1.8706 -0.7762 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 0.9335 0.9495 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1768 1.6139 0.4893 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5705 0.2440 -0.3304 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2243 0.5141 0.6545 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1364 1.9983 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 -0.0047 2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0756 0.1645 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7526 -0.9703 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7835 1.2503 -0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5836 0.3038 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1280 -0.9813 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1765 1.2136 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8208 0.0814 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7533 0.9228 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4887 -1.0982 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2402 -1.4495 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7988 0.1111 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 -1.8973 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7058 -1.2611 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6657 -0.7285 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 1.6261 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 -0.7618 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 -0.1366 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6386 2.9699 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 2.0399 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6435 0.4764 3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 -0.9478 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2766 3.3635 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2664 2.1423 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7264 2.0497 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8356 2.0035 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 -2.7069 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -1.6147 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7231 -2.1238 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8565 -1.3974 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 -2.9787 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5767 -0.7701 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9460 -0.7825 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 41 1 0 0 0 0
6 20 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
23 26 1 0 0 0 0
23 40 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(3R,3aS,6S,6aR)-3-(1,3-benzodioxol-5-yloxy)-3a-hydroxy-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-1,3-benzodioxol-4-ol
4.2 InChl
InChI=1S/C20H18O9/c21-16-11(2-4-14-18(16)28-9-26-14)17-12-6-23-19(20(12,22)7-24-17)29-10-1-3-13-15(5-10)27-8-25-13/h1-5,12,17,19,21-22H,6-9H2/t12-,17-,19-,20-/m1/s1
4.3 InChlKey
VXVSGQZUKPFANF-URGABHJQSA-N
4.4 Canonical SMILES
C1C2C(OCC2(C(O1)OC3=CC4=C(C=C3)OCO4)O)C5=C(C6=C(C=C5)OCO6)O
4.5 lsomeric SMILES
C1[C@@H]2[C@H](OC[C@@]2([C@H](O1)OC3=CC4=C(C=C3)OCO4)O)C5=C(C6=C(C=C5)OCO6)O
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
