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
1.4285 0.7142 1.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4796 -1.8283 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9676 2.3428 -0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6208 1.0191 -2.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9709 -1.4292 0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 -3.1934 0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 2.8288 1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8547 -2.3440 0.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8895 -0.8089 -0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -1.0645 0.0869 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7239 1.1958 0.8719 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7561 0.0814 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6247 -0.5554 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7288 1.6855 -0.5797 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5539 0.5203 -1.5597 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7832 -2.0283 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4164 1.6199 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 0.8774 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9694 1.5490 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 0.9262 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4463 -0.4254 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 1.7044 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6694 -1.0151 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4882 1.1148 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6902 -0.2449 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 -3.2422 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9833 2.0210 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 0.5285 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -0.3153 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 -1.3855 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6005 -0.1556 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9482 2.4280 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5585 0.0791 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 -2.0591 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9614 2.6056 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 0.2647 -3.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7259 -2.0431 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 -0.1967 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 2.6319 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 -1.0522 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1229 2.7646 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2796 1.7201 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8707 -1.7444 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 -3.1862 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0815 -3.0197 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7483 -4.2585 -0.2971 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 12 1 0 0 0 0
11 14 1 0 0 0 0
11 27 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 15 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
(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17-/m0/s1
4.3 InChlKey
RAGZUCNPTLULOL-ZLCRQKIYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)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)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
