3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
2.4940 -2.1945 0.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 1.8931 1.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 -0.6151 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7412 0.4165 -1.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2229 -1.4401 -0.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 0.8362 0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 -2.8032 -0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6826 -2.2357 0.7766 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5699 0.2775 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7022 3.3863 -0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0970 0.2294 0.6713 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8507 -0.9975 0.0888 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0969 1.4253 0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3181 -0.6450 0.3669 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4036 0.8264 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 0.3916 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6495 2.6330 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -1.1975 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4885 -0.4445 -0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5762 -0.5022 -1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3871 -1.5543 0.4639 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8394 -1.3586 0.0282 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3048 0.0753 0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2969 1.0808 -0.2802 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6806 2.5168 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9145 0.0424 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5527 -0.7858 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4748 0.9286 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3020 1.2853 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 1.3586 0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 3.1034 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 3.4046 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4410 2.3774 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1141 -1.9169 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 -2.0741 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 2.5919 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4254 -0.5330 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3783 -0.5920 -3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1168 -1.0927 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3169 -1.6015 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9727 -1.6322 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4424 0.2331 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2275 1.0007 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6562 2.7828 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 2.6672 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -2.7821 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 -2.0285 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4556 0.1533 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 4.2932 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 35 1 0 0 0 0
2 13 1 0 0 0 0
2 36 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 46 1 0 0 0 0
8 22 1 0 0 0 0
8 47 1 0 0 0 0
9 23 1 0 0 0 0
9 48 1 0 0 0 0
10 25 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 38 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 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,5S,7S,7aR)-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-4a,5,7-triol
4.2 InChl
InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7+,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1
4.3 InChlKey
XUWSHXDEJOOIND-VOAFIZDZSA-N
4.4 Canonical SMILES
CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
4.5 lsomeric SMILES
C[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)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
