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
-1.6160 0.7095 -0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0350 1.7482 0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2588 4.5732 1.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 4.1642 1.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5285 5.1550 -1.4596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1788 5.8759 0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 0.1747 1.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0841 2.0534 -1.8606 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5328 -6.6079 0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8092 -1.0566 -1.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 -7.5235 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3922 -2.7509 1.1446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3024 4.3852 0.3805 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3432 2.0284 0.4033 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0637 2.5501 -0.2550 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5430 2.9106 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 4.9057 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2094 4.0205 0.0781 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4468 5.2296 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2667 -0.1075 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0372 1.5863 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5834 5.9172 -2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 -1.4178 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0759 0.7327 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 -2.4069 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 0.4208 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 -3.7479 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2834 -0.4091 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3229 -4.5569 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5399 -0.3431 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 -4.2081 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0739 -1.2607 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5672 -5.8260 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5869 -1.1283 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8366 -5.4775 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1208 -2.0462 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8240 -6.2864 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3774 -1.9800 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 2.0107 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1973 2.4439 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4255 2.5472 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7814 2.7771 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0907 4.9582 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8024 5.9255 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0787 4.3671 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 5.4954 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7417 5.1062 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5384 5.7720 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4507 6.9813 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5546 5.5662 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 -1.5132 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9034 0.4084 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 -2.2454 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3087 0.7968 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9055 -4.2011 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7078 0.3207 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8009 -3.6219 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1084 -1.3600 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2477 -5.8258 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9431 -2.7088 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9422 -6.1271 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7681 -0.4172 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 -7.6703 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0635 -3.2746 1.8955 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 18 1 0 0 0 0
4 47 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 33 1 0 0 0 0
9 61 1 0 0 0 0
10 34 1 0 0 0 0
10 62 1 0 0 0 0
11 37 1 0 0 0 0
11 63 1 0 0 0 0
12 38 1 0 0 0 0
12 64 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 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 18 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
17 44 1 0 0 0 0
18 45 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
29 55 1 0 0 0 0
30 34 1 0 0 0 0
30 56 1 0 0 0 0
31 35 2 0 0 0 0
31 57 1 0 0 0 0
32 36 2 0 0 0 0
32 58 1 0 0 0 0
33 37 2 0 0 0 0
34 38 2 0 0 0 0
35 37 1 0 0 0 0
35 59 1 0 0 0 0
36 38 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1
4.3 InChlKey
PKJBSZTYNDRXEQ-VOHNXBSUSA-N
4.4 Canonical SMILES
COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
4.5 lsomeric SMILES
COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 金银花 |
Honeysuckle Flower |
Flos Lonicerae |
| 六棱菊 |
Winged Laggera |
Laggera alata |
| 小龙也阔苞菊 |
Dracunculi-leaf Pluchea |
Baccharis dracunculifolia |
7. 相关靶点
8. 相关疾病
