3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 64 0 1 0 0 0 0 0999 V2000
1.0735 0.6119 -1.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 0.6065 1.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0742 3.2667 0.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7404 0.2898 -0.5755 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5346 1.8632 -0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8399 -3.3992 0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 3.9084 -1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6241 -1.7841 0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5756 -2.4757 -0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4785 -0.1257 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3351 -2.5260 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 1.9412 0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9499 1.1076 0.8345 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3291 0.0408 -0.1987 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3914 1.2518 0.4113 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4381 1.8875 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1745 0.5904 2.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7687 -0.4013 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8134 0.5398 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 -1.7591 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8603 4.1579 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 -0.4536 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3777 -2.1313 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1468 0.1362 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3966 -1.2090 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 5.5103 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 -1.8499 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0913 0.2006 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2638 -3.1717 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2057 -0.5794 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9231 -2.6162 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6451 2.7546 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1239 -1.9500 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1886 -1.3641 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 -2.8687 -1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 1.6942 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6725 -0.8324 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2022 1.9772 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3522 1.9763 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 2.6653 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4666 -0.4195 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2985 1.2543 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 -2.5019 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0005 0.8003 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 5.8694 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 5.4545 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 6.2134 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1828 1.2772 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6562 -3.5291 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7286 -3.7491 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 -3.6969 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2821 2.5441 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2401 3.7622 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2079 2.7687 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9548 -1.4624 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6824 -1.3275 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -3.5902 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 -1.9962 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -3.3433 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 21 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 21 2 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
9 27 1 0 0 0 0
9 35 1 0 0 0 0
10 30 1 0 0 0 0
10 34 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 24 2 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 26 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
28 30 2 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
30 33 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,3aR,6R,6aS)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate
4.2 InChl
InChI=1S/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3/t14-,22-,23+,24-/m0/s1
4.3 InChlKey
ZGBQEJGNORPNKC-UQYBRFATSA-N
4.4 Canonical SMILES
CC(=O)O[C@@]12CO[C@H]([C@@H]1CO[C@@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6
4.5 lsomeric SMILES
-
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
