3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
-2.3702 -1.7682 -0.5808 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1167 -1.0540 0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6103 -1.9568 2.5627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1412 -0.8630 -1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3377 -5.0745 0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 -4.0799 -1.1367 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7906 -2.1515 1.2007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -2.5241 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0504 3.9562 1.5992 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8590 1.7262 -1.1258 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7697 5.0204 -0.9524 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1885 3.9755 0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 -2.9562 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 -2.8806 1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5514 -3.1672 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 -2.0938 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 -1.8456 1.2537 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5919 -2.1528 -1.2159 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6476 -4.0710 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4197 -1.4887 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3970 -1.4154 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0431 -0.2292 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2520 -0.2167 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1064 0.2623 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5689 -0.3098 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8058 1.5084 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5195 0.8107 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6074 2.1547 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6662 2.0419 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7550 0.7431 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1837 1.9392 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2692 3.3345 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3282 3.2216 -1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6548 1.8040 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0835 3.0000 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1296 3.8681 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3189 2.9325 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6197 -3.8463 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7945 -2.7016 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 -3.0902 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1365 -4.1790 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 -3.0586 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3419 -0.8268 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3974 -2.4273 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0967 -1.7625 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1832 -0.9447 -2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 -5.8130 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5880 0.2590 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 0.7069 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5043 -0.2588 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0044 -1.2584 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7180 1.7424 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0694 1.5631 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0204 -0.1349 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 2.0275 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2144 3.6244 -2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8113 3.8717 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0289 3.4454 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9177 0.8754 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5561 5.2379 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7869 4.6667 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 17 1 0 0 0 0
3 45 1 0 0 0 0
4 18 1 0 0 0 0
4 46 1 0 0 0 0
5 19 1 0 0 0 0
5 47 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 58 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 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 38 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
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 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 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 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 52 1 0 0 0 0
29 33 2 0 0 0 0
29 53 1 0 0 0 0
30 34 1 0 0 0 0
30 54 1 0 0 0 0
31 35 2 0 0 0 0
31 55 1 0 0 0 0
32 36 2 0 0 0 0
33 36 1 0 0 0 0
33 56 1 0 0 0 0
34 37 2 0 0 0 0
35 37 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1
4.3 InChlKey
IYXQRCXQQWUFQV-RDJMKVHDSA-N
4.4 Canonical SMILES
C1C(C(C(CC1(C(=O)O)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
C1[C@H](C([C@@H](CC1(C(=O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 苍耳 |
Siberian Cocklebur |
Xanthium sibiricum [Syn. Xanthium strumarium ] |
| 苍耳子 |
fruit of Siberian Cockleblur |
Fructus Xanthii sibirici |
| 天竺黄 |
Chinese schinzostachyum Tabasheer |
Concretio Silicea Bambusae |
| 栀子 |
fruit of Cape Jasmine |
Fructus Gardeniae |
7. 相关靶点
8. 相关疾病
