3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
1.0506 1.1119 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 -1.4001 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3139 3.2129 1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0841 1.7656 2.7884 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4717 -1.4149 -0.8163 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 -3.0652 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2996 1.4687 -2.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1839 -1.4622 1.8797 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4222 -0.7105 0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4048 -0.7760 0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3773 1.4729 -0.5608 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1300 0.2302 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0719 -0.1133 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 2.1183 0.6307 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3126 1.1244 1.7726 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2548 -1.9002 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 1.1555 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3876 -2.3861 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 0.7527 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2758 0.7141 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 0.3398 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 -0.3924 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7460 0.7170 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0487 -0.7472 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0206 0.3619 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1720 -0.3701 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9858 -1.8077 2.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3366 2.2198 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -0.2580 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 0.5607 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1062 0.1781 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1457 -0.8273 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 2.5302 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 0.8435 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 -1.7214 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1871 3.8323 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 1.1226 3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3157 -1.8717 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9770 -2.8527 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6078 -3.1406 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1939 0.5266 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2076 0.9802 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8848 -0.6971 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 1.2888 -2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8871 0.6624 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0745 -0.3652 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2820 -2.3661 3.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 -0.9191 2.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3538 -2.4767 1.9780 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 35 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 15 1 0 0 0 0
4 37 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 27 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 12 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 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 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C18H22O9/c1-25-13-7-10(3-5-11(13)19)4-6-15(21)27-14-9-18(24,17(23)26-2)8-12(20)16(14)22/h3-7,12,14,16,19-20,22,24H,8-9H2,1-2H3/b6-4+/t12-,14-,16+,18-/m1/s1
4.3 InChlKey
CPYDMLXRLHYXSV-JZAYIOOCSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)OC)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)OC)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
