3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
0.3604 -0.7688 -0.5777 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3733 -1.7596 -0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2626 1.8016 -2.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1217 -1.1762 1.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0521 -1.1744 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7851 -1.4128 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3056 -0.1251 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5131 -2.3714 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0983 -1.9405 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 2.3704 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6196 1.2182 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3408 3.6992 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3659 -1.3109 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 -2.2964 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5772 -3.1423 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8663 -2.9133 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6653 3.9987 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6690 -0.7582 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 2.4043 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0881 3.0449 1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 -1.2405 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8378 0.2665 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 2.2221 2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1038 0.8037 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0447 -0.7033 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7750 -2.5394 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2072 0.3189 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8060 1.2911 3.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 2.1937 2.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1499 -0.4094 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 -0.1105 -2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5243 1.2513 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4314 3.7226 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 4.5044 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 -2.8959 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4122 -3.9016 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 5.0047 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5812 4.0493 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6933 -3.5066 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 2.8160 -3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 1.4398 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0571 3.0528 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1584 3.0361 1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 -2.0364 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 0.6622 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6744 -2.0881 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0153 -3.5562 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9994 -2.5756 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1911 0.7422 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5809 0.2524 3.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8892 1.3731 3.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 1.5234 4.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4772 2.4117 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5696 1.1928 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 2.8983 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3973 2.0155 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9151 -0.6919 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 25 1 0 0 0 0
4 57 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 2 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxy-1-benzofuran-2-yl]benzene-1,3-diol
4.2 InChl
InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-10-22-23(28-4)11-9-18-14-24(29-25(18)22)19-12-20(26)15-21(27)13-19/h6,8-9,11-15,26-27H,5,7,10H2,1-4H3/b17-8+
4.3 InChlKey
OZLRLDMVAJOIKX-CAOOACKPSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)OC)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)OC)/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 |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 桑白皮 |
Cortex Mori |
- |
| 桑叶 |
Mulberry Leaf |
Folium Mori |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
