3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-0.9373 1.7066 -0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8951 1.4059 -0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 5.3730 1.7162 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5838 3.7278 1.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6115 6.6001 -1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 7.4577 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 1.6356 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9683 1.2630 -2.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7172 -4.1699 1.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3238 -4.2107 2.4993 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8466 -4.4872 -1.6873 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3329 -6.0282 0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1394 5.2715 0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0894 2.7377 0.2447 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2861 2.6356 -0.4187 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7511 4.0826 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2038 3.8057 -0.0488 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5348 5.1567 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4906 6.5614 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8908 1.2524 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7122 0.8326 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6629 0.1983 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 -0.4208 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 -0.4141 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0836 -1.1786 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 -1.4817 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6720 -2.4483 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2264 -2.3335 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 -1.6410 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 -2.7376 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1781 -3.3605 -1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0151 -3.3444 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3568 -2.6521 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2799 -3.9393 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7353 -4.5619 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0803 -3.5038 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7861 -4.8514 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5959 -3.9395 2.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 2.6142 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 2.6372 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 4.1087 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7015 4.1469 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1345 3.7333 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 5.9605 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 5.2808 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 6.0713 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1765 4.4764 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 7.4360 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -0.0499 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 -0.6840 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9138 -0.1397 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3652 -0.8767 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1385 -2.1670 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0387 -0.9895 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 -2.0388 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1458 -3.1521 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4022 -2.7628 -3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -5.2637 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9279 -3.4694 2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7689 -4.4459 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6297 -6.5311 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2199 -4.6854 2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9867 -2.9563 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5696 -4.0983 2.8221 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 46 1 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 19 1 0 0 0 0
5 48 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 32 1 0 0 0 0
9 38 1 0 0 0 0
10 34 1 0 0 0 0
10 59 1 0 0 0 0
11 36 1 0 0 0 0
11 60 1 0 0 0 0
12 37 1 0 0 0 0
12 61 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 26 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
28 53 1 0 0 0 0
29 33 2 0 0 0 0
29 54 1 0 0 0 0
30 34 1 0 0 0 0
30 55 1 0 0 0 0
31 35 2 0 0 0 0
31 56 1 0 0 0 0
32 36 2 0 0 0 0
33 36 1 0 0 0 0
33 57 1 0 0 0 0
34 37 2 0 0 0 0
35 37 1 0 0 0 0
35 58 1 0 0 0 0
38 62 1 0 0 0 0
38 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5+,9-4+/t19-,21-,24-,26+/m1/s1
4.3 InChlKey
SDMADMBVKYOYQN-CSPRBKSFSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)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]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)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
