3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
0.5498 0.5349 1.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 1.8579 -0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 -0.7462 -0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 -3.1187 1.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 2.7024 1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1590 1.7836 1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5839 -0.0390 -1.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 -2.7605 -1.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5718 0.8300 -0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8318 2.2186 -1.8070 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 -0.2670 1.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0961 -0.1904 0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0998 -1.3989 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 0.5076 0.2358 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4517 -2.5039 0.2136 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4674 -1.7608 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 1.1119 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6995 0.5792 0.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7911 1.3397 0.9347 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1170 1.3074 0.1742 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4653 -0.1132 -0.2703 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2748 -0.7696 -0.9736 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3245 2.0184 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5089 -2.3583 1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6259 1.4645 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5447 -2.2295 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8018 0.1408 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 -0.3331 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 -1.1963 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1177 -1.6540 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -0.0078 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 -3.2646 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4694 1.1140 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9179 0.9276 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0916 1.9893 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7715 -0.7074 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 -0.2392 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 3.0053 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3909 -3.4365 1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 -1.7850 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 -3.5336 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7304 -2.8199 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3983 -2.3264 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2526 3.0799 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2019 1.2019 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3095 0.4511 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5873 -3.6904 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4779 1.0415 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 19 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 26 1 0 0 0 0
8 47 1 0 0 0 0
9 25 1 0 0 0 0
9 48 1 0 0 0 0
10 25 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 13 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 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 24 2 0 0 0 0
17 23 2 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 26 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 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,6S,7aS)-6-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
4.2 InChl
InChI=1S/C16H22O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4,6,8-13,15-21H,1-3H2,(H,22,23)/t6-,8+,9-,10-,11-,12+,13-,15+,16+/m1/s1
4.3 InChlKey
JSKCJJNYSGWZDU-RQJSCMEKSA-N
4.4 Canonical SMILES
C=C1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 长叶哥纳香 |
Longleaf Goniothalamus |
Goniothalamus gardneri |
| 菲律宾石梓 |
Philippine Bushbeech |
Gmelina philippensis |
| 天竺黄 |
Chinese schinzostachyum Tabasheer |
Concretio Silicea Bambusae |
| 栀子 |
fruit of Cape Jasmine |
Fructus Gardeniae |
7. 相关靶点
8. 相关疾病
