3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-1.1240 1.3472 0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5580 -0.9812 -1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 2.9075 -0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8489 -1.0875 -0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6188 -0.7815 1.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9057 -1.7586 -0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 0.5285 2.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7502 -1.3334 0.7614 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2714 0.1855 -1.5058 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 -0.5896 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4377 0.8449 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 0.9353 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8510 -1.2596 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4061 1.5071 -0.4744 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4354 -0.6828 0.3902 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2252 -1.1169 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 0.8791 1.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 0.8692 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 0.4357 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5632 0.3681 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5368 -0.4585 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8078 1.1318 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7896 -0.5231 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 1.0673 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0516 0.2398 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8030 -2.6742 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7310 1.1402 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4643 1.3929 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2305 1.2626 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1799 -1.1455 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8121 -2.3355 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0425 1.3987 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8197 -1.1386 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1408 -0.4821 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0787 3.3033 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 -0.7730 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5181 -1.1163 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0865 1.1982 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 0.0914 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3406 -1.0569 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 1.8052 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 1.6704 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2696 0.7776 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9943 -2.6885 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8685 -3.1990 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6231 -3.1894 0.7855 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 34 1 0 0 0 0
3 14 1 0 0 0 0
3 35 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 37 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 26 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 14 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 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 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
24 25 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
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15?,17?/m1/s1
4.3 InChlKey
VTMFDSJJVNQXLT-XQCMRRNBSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC2C(CC(CC2O)(C(=O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)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
7. 相关靶点
8. 相关疾病
