3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
3.0102 2.0508 0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0616 -1.7830 1.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7981 -1.3444 -1.6513 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -0.9109 0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9657 -1.8440 0.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 0.6937 0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3634 -2.8822 -0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0524 -2.1937 0.6042 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7641 0.4937 -0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 2.5966 -0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 3.3605 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 -0.0447 0.2178 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9140 0.8093 -0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5835 -1.3150 0.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0162 -0.7989 0.8914 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2452 0.0588 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5693 -0.4221 -0.5795 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6610 1.1584 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 -2.4385 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 -2.3725 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7508 -0.5743 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7199 -1.6648 0.2709 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1647 -1.3060 -0.0770 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4998 0.1216 0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4312 1.1021 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9037 2.8417 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6817 2.5149 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1469 4.0930 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 0.4852 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0904 -0.1941 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 -0.5784 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0967 0.7323 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 0.4815 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 1.5559 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3854 1.9089 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7932 0.2751 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0712 -3.3259 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 -1.0651 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 -3.1459 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 -0.5391 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8479 -1.4357 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 -1.8428 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3561 -1.4453 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 0.1649 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4060 1.1434 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6452 2.9037 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6495 2.5405 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 -2.7449 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9878 4.6439 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2565 4.7269 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 3.8405 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8939 -2.1059 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6931 0.4716 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8287 4.2521 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 26 1 0 0 0 0
2 14 1 0 0 0 0
2 38 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 41 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 23 1 0 0 0 0
8 52 1 0 0 0 0
9 24 1 0 0 0 0
9 53 1 0 0 0 0
10 26 2 0 0 0 0
11 27 1 0 0 0 0
11 54 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,5S,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
4.2 InChl
InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9+,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
4.3 InChlKey
CAFTUQNGDROXEZ-FPARNOHQSA-N
4.4 Canonical SMILES
CC(=O)OC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)C
4.5 lsomeric SMILES
CC(=O)O[C@]1(C[C@@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C
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
