3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-2.1294 -0.7433 -0.9822 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2164 -0.5656 -0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 -1.9729 1.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0695 0.0909 -2.4546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2930 -5.0096 0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9620 -4.3749 2.3853 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 -1.6034 -2.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 0.6580 1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5161 3.1352 -0.6743 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8279 4.1960 1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6135 4.3958 1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2735 2.6587 -0.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 -2.8133 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2748 -1.7199 -1.5781 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8629 -0.9431 -0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2653 -2.9933 -0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8825 -2.2300 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 -1.1553 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4387 -4.1390 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 -0.8066 -1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7893 0.2376 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4476 -6.3204 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1596 0.2727 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1772 0.5188 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 -7.1604 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 0.4255 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 1.2952 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3014 1.4649 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3529 1.6546 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5339 1.8166 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9441 2.7668 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8489 2.0973 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0784 0.8832 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3139 2.8005 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2611 3.1077 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6287 3.0815 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3953 1.2243 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8614 3.4331 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9866 2.3364 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -1.9623 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -0.1422 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2979 -3.3070 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 -3.7904 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 -2.9544 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 -2.0227 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 -1.8335 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -2.3094 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3892 -0.0665 -3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 -6.2499 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5385 -6.7788 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5713 0.9167 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4968 0.0906 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 -7.2247 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2609 -6.7045 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4163 -8.1716 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0124 -0.2359 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 1.7193 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8900 1.3266 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 3.3719 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9061 1.8422 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6663 -0.0020 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2664 3.5636 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9510 0.6124 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6640 2.5959 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1792 4.6065 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1418 4.7203 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6151 2.0147 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 47 1 0 0 0 0
4 18 1 0 0 0 0
4 48 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 19 2 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 34 1 0 0 0 0
9 64 1 0 0 0 0
10 35 1 0 0 0 0
10 65 1 0 0 0 0
11 38 1 0 0 0 0
11 66 1 0 0 0 0
12 39 1 0 0 0 0
12 67 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 26 2 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 31 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 58 1 0 0 0 0
31 35 1 0 0 0 0
31 59 1 0 0 0 0
32 36 2 0 0 0 0
32 60 1 0 0 0 0
33 37 2 0 0 0 0
33 61 1 0 0 0 0
34 38 2 0 0 0 0
35 39 2 0 0 0 0
36 38 1 0 0 0 0
36 62 1 0 0 0 0
37 39 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C27H28O12/c1-2-37-26(35)27(36)13-21(38-23(32)9-5-15-3-7-17(28)19(30)11-15)25(34)22(14-27)39-24(33)10-6-16-4-8-18(29)20(31)12-16/h3-12,21-22,25,28-31,34,36H,2,13-14H2,1H3/b9-5+,10-6+/t21-,22-,25?,27?/m1/s1
4.3 InChlKey
RVRNQEQEOJQOCP-MTGINRALSA-N
4.4 Canonical SMILES
CCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O
4.5 lsomeric SMILES
CCOC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)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
