3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.2990 0.2515 -0.7735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7283 -0.1953 1.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1788 -0.9177 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 -4.1374 -0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8496 2.6148 -0.9097 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7004 2.0346 -1.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6584 0.0778 0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5668 3.1402 -0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5094 2.8578 2.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9752 -3.0395 1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 -0.7347 -0.8185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7311 0.5626 -0.7264 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8469 -1.8221 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1960 0.0952 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1621 -1.4277 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5685 -0.6283 -0.0536 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4743 1.2870 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -3.2377 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5676 0.3669 -0.1296 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5696 0.8760 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 1.3133 -0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8629 1.3765 -0.4235 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4271 -0.0243 -0.1860 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4454 -0.8754 0.6230 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2320 2.4981 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9342 -2.3125 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 -0.9226 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4608 1.2193 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 -1.7516 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 0.3943 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 0.5253 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1753 -1.7283 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0324 -1.8787 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1106 -1.6229 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 -3.3625 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 -3.5101 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 0.7880 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4001 1.3354 2.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 1.0088 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9141 1.9702 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6385 -0.4906 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3024 -0.4591 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1876 -4.0408 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0323 -2.7954 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 -2.3643 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8422 2.9056 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3179 2.9137 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1170 -0.7757 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0779 3.9590 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 -3.9518 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 18 1 0 0 0 0
4 43 1 0 0 0 0
5 21 1 0 0 0 0
5 46 1 0 0 0 0
6 22 1 0 0 0 0
6 47 1 0 0 0 0
7 23 1 0 0 0 0
7 48 1 0 0 0 0
8 25 1 0 0 0 0
8 49 1 0 0 0 0
9 25 2 0 0 0 0
10 26 1 0 0 0 0
10 50 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 27 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 2 0 0 0 0
17 25 1 0 0 0 0
18 35 1 0 0 0 0
18 36 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 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 26 1 0 0 0 0
24 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,7S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
4.2 InChl
InChI=1S/C16H24O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h5-7,9-13,15-21H,1-4H2,(H,22,23)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1
4.3 InChlKey
XJOPDXRZTFGTIW-PKUPRILXSA-N
4.4 Canonical SMILES
C1CC2C(C1CO)C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1C[C@H]2[C@@H]([C@H]1CO)[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 管花肉苁蓉 |
Tubeshaped Flower Cistanche |
Cistanche tubulosa |
| 连翘 |
Weeping Forsythia Capsule |
Fructus Forsythiae |
7. 相关靶点
8. 相关疾病
