3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-1.1861 0.9188 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 -1.6247 -0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4201 2.5809 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5937 0.3514 -2.5515 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6068 -1.4075 1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 -3.1205 0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2571 1.4719 1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0829 0.5427 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1707 -1.1465 -1.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -0.9133 0.0649 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4687 1.3417 0.3744 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2037 0.1771 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4257 -0.3355 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2582 1.9111 -0.8109 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7076 0.8331 -1.8052 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4568 -1.9486 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1729 1.0417 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0679 0.5562 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 0.5717 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5185 0.1250 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7033 0.5477 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5627 -0.7230 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9324 0.1225 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7918 -1.1483 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9767 -0.7255 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3643 2.1495 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5492 -0.2674 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0772 0.5815 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4081 0.0198 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -1.1274 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 2.6462 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4009 1.2780 -2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7711 -2.2392 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8670 2.9860 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9254 -0.3077 -3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1578 -2.0692 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9901 0.2208 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 0.9438 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6731 1.2099 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6665 -1.0939 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8122 -1.8124 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8593 1.1223 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0063 -1.7254 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
4 15 1 0 0 0 0
4 35 1 0 0 0 0
5 16 1 0 0 0 0
5 36 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 23 1 0 0 0 0
8 42 1 0 0 0 0
9 25 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
12 27 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 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 3 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,4R,5S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12+,14+,16+/m0/s1
4.3 InChlKey
CWVRJTMFETXNAD-KLZCAUPSSA-N
4.4 Canonical SMILES
C1[C@@H]([C@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)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
