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
0.4418 -0.4513 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9646 -0.5324 1.5173 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4097 0.8017 -0.4076 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7299 1.7043 1.5195 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9201 -2.7064 0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 4.2235 0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7232 -2.5917 -0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9054 -0.0464 0.2812 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4009 3.3449 -0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7772 -2.7579 -1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1683 -3.1279 0.7773 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6087 0.7989 -0.4887 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5383 1.8831 0.1216 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5530 -0.3392 -0.9550 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4946 0.2762 0.4307 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8320 1.6116 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8383 0.4082 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 -0.3388 0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6677 -1.4265 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 3.2916 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5238 -1.6158 -0.2064 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9977 -1.5165 0.1871 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6127 -0.2035 -0.2978 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7339 0.9860 0.0962 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9305 -1.4461 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 2.2956 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6165 -2.5253 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1405 1.2107 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 -0.7470 -1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0058 1.1493 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6801 2.2819 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 0.0056 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7236 -0.2401 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 -1.8320 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 3.4674 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 3.4750 -1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1159 -1.6292 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7434 -0.2425 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6796 1.0918 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 -2.1821 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8975 1.9204 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2876 2.2744 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 2.5205 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9916 -2.5327 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6134 5.1119 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6558 -2.4925 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7987 -0.0035 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5105 3.1315 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4085 -3.4891 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 21 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 22 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 26 1 0 0 0 0
9 48 1 0 0 0 0
10 27 1 0 0 0 0
10 49 1 0 0 0 0
11 27 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 25 2 0 0 0 0
19 27 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
4.2 InChl
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
4.3 InChlKey
HPWWQPXTUDMRBI-NJPMDSMTSA-N
4.4 Canonical SMILES
C1=CC(C2C1C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)(CO)O
4.5 lsomeric SMILES
C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)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
