3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.0109 -0.4117 0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 -2.0985 -1.4933 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9260 1.6906 0.7616 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8281 1.0538 0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0286 -1.1349 2.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 -2.5200 -0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 -0.3624 -1.9818 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0790 3.3173 -0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 -0.0631 -0.2213 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7659 -1.5052 -0.4641 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5741 0.6280 0.2742 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2213 -1.3240 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5800 0.1617 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 0.2643 0.7313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7081 -2.4142 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2964 2.0822 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1278 -0.1267 1.1188 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0736 -1.3272 1.1454 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0398 2.4931 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 -1.4934 -0.1969 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4422 -0.1860 -0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4259 0.9625 -0.5858 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0741 2.3138 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0171 0.3508 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 0.2406 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3327 -1.5952 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9186 -1.9477 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6151 0.2866 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 0.7126 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4012 -0.0657 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6732 -2.5679 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2808 -2.0134 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1029 -3.4088 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1114 2.7963 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 0.0570 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5263 -2.2490 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 -2.9722 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0728 -1.8246 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7688 3.5325 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3144 0.0269 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6263 0.8126 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 2.5432 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5186 2.3386 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5401 -1.0873 3.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3135 -3.3319 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1375 -0.5177 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5128 4.1679 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 37 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 44 1 0 0 0 0
6 20 1 0 0 0 0
6 45 1 0 0 0 0
7 21 1 0 0 0 0
7 46 1 0 0 0 0
8 23 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 39 1 0 0 0 0
20 21 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 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5S,6R)-2-[[(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C15H24O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h3,5,7-14,16-20H,2,4,6H2,1H3/t7-,8+,9+,10+,11-,12-,13-,14+,15-/m0/s1
4.3 InChlKey
BBBYCKMTZMMVAZ-UXSIZNCNSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@H]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
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
