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
0.3909 -2.3465 -0.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3370 0.2667 -1.3069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2265 -2.1996 2.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 -3.8122 -1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2337 -0.4799 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5253 0.1528 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5105 -1.1457 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0707 -1.2549 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 2.2528 -1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2316 3.7076 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1351 1.5787 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6176 -0.3840 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6315 3.9418 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 -1.7247 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1536 -1.1364 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 -0.4805 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7513 -2.2774 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2888 -0.9632 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5707 -1.6335 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8888 1.5683 -2.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 3.3313 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5300 -0.8924 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6298 -3.2048 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5379 3.8877 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9937 -2.9425 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -1.8076 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 3.2167 2.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 5.2895 1.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7910 -0.5082 -2.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1661 0.1451 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 -0.4625 -1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 4.1278 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1459 4.2679 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8152 2.1381 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8348 5.0182 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4056 3.5337 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6318 -2.2504 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 0.4389 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3717 -0.8886 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2259 2.2665 -3.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4484 0.7228 -3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 1.2124 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1844 2.3138 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8896 -0.0142 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 -4.0815 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5031 -1.6181 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7697 3.1138 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4065 3.8025 3.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1599 2.2167 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1013 5.3033 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6992 5.7228 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 5.9515 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1807 -2.0405 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0390 0.1740 -3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 -1.0572 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0288 -1.2130 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8011 -3.4868 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 19 1 0 0 0 0
3 53 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 2 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 2 0 0 0 0
13 21 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 2 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 22 1 0 0 0 0
16 38 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 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 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol
4.2 InChl
InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+
4.3 InChlKey
MQYYTNPXQXSQGM-CAOOACKPSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1=C(C=C(C=C1OC)O)C2=CC3=C(O2)C=C(C=C3)O)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC1=C(C=C(C=C1OC)O)C2=CC3=C(O2)C=C(C=C3)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 |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 木通 |
Akebia, Clematis stem |
Caulis Aristolochiae seu Clematis |
| 桑白皮 |
Cortex Mori |
- |
| 桑叶 |
Mulberry Leaf |
Folium Mori |
| 桑枝 |
Mulberry Twig |
Ramulus Mori |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
