3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
1.8955 -0.7732 -0.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0145 -2.8475 2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 1.4982 2.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 -3.0286 -0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3398 1.7767 1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1788 -0.1924 -2.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2656 -0.9829 0.5978 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2131 0.3138 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -1.5342 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 0.8235 1.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5764 0.5230 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8352 -1.1270 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1543 -0.2407 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1088 -1.6306 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 -2.4404 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8633 -1.1794 -2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 -2.5324 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9758 -2.9395 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8772 1.0311 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0260 -0.4683 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6924 0.0470 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3216 1.3370 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2307 2.5237 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 0.0393 -1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7507 0.7829 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1358 3.0963 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9225 1.6802 -2.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 2.1329 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 1.6250 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5093 0.6621 2.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5221 2.0246 1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8620 -1.7416 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 0.1402 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6484 1.0952 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -0.4258 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -1.9774 -2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 -1.0240 -3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4272 -3.6455 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6922 -1.0500 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7172 -0.1527 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 2.2285 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0098 3.3148 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7662 1.1718 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7772 3.9856 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 3.4570 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 2.5154 -3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 0.8802 -3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 1.9951 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 -3.4726 2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6650 1.8217 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4428 -2.4446 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2636 2.0301 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7204 -0.7219 -3.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 -0.2780 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 0.4282 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4505 1.0878 3.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 2.2926 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9676 1.1861 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 2.8600 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 49 1 0 0 0 0
3 10 2 0 0 0 0
4 17 1 0 0 0 0
4 51 1 0 0 0 0
5 19 1 0 0 0 0
5 52 1 0 0 0 0
6 24 1 0 0 0 0
6 53 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
11 19 2 0 0 0 0
12 14 2 0 0 0 0
12 35 1 0 0 0 0
13 20 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
18 38 1 0 0 0 0
19 25 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 25 2 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1
4.3 InChlKey
GJFHZVPRFLHEBR-KETROQBRSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C
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 |
| 桑白皮 |
Cortex Mori |
- |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
