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
-0.4195 0.2483 0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 1.9326 -0.1708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1178 1.6313 -1.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 -0.0967 2.6246 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1249 -1.3047 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0291 0.8024 -0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2754 -1.7520 -0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7123 -1.6030 -0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2148 1.1161 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6521 0.5154 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7819 -0.1639 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 -0.0602 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0558 0.1120 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3487 0.2432 -1.1344 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5658 0.4446 1.3949 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0763 0.0530 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5008 -0.6487 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4312 -1.8827 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8426 -0.0494 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9299 -0.7398 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 -0.2565 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3746 -1.1639 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5676 1.1078 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6862 -0.7072 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8792 1.5647 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9385 0.6572 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 -1.2561 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2331 0.3468 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9675 -1.1500 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1923 -0.9607 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 0.6230 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 -0.2942 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 1.5286 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9930 2.1611 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4764 1.8391 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 0.3201 3.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3311 -2.9662 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8771 -1.6647 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0659 -1.5078 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8866 0.9343 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 -1.7352 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1819 -2.2290 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7767 1.8520 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 2.6306 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3498 -2.4991 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1959 2.0844 0.2935 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 18 1 0 0 0 0
6 16 2 0 0 0 0
7 17 2 0 0 0 0
8 24 1 0 0 0 0
8 45 1 0 0 0 0
9 26 1 0 0 0 0
9 46 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 19 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(13(21)8-17)26-14(22)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-21,24H,7-8H2,1H3/b5-3+/t12-,13-,15?,17?/m1/s1
4.3 InChlKey
SMFKCIHIAHWGGL-JUEQGWKHSA-N
4.4 Canonical SMILES
COC(=O)C1(CC(C(C(C1)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
4.5 lsomeric SMILES
COC(=O)C1(C[C@H](C([C@@H](C1)O)OC(=O)/C=C/C2=CC(=C(C=C2)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
