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
0.2666 1.2626 -0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -0.8866 -1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4644 -0.5218 -0.6351 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7780 -0.0488 -2.0473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5960 -3.8972 1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 2.4023 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 0.8724 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 3.0889 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 1.5225 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0862 1.8953 1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7727 3.4030 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3300 2.6815 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8403 -0.2425 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 1.0484 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 -0.7106 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 -0.0656 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1860 -1.4280 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 -1.5546 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 -1.0005 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9241 -1.1186 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1298 -2.3927 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2071 -2.5275 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8887 -2.9466 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2950 0.0455 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7577 1.2552 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4827 0.1857 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9532 1.5835 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1087 2.3738 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 -4.2791 1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8392 3.9548 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 1.3973 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6238 1.1470 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4769 2.7061 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0846 3.7448 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 2.9341 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1444 4.2811 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 3.1928 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7017 1.5851 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3525 -1.5784 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1471 -0.9807 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -1.9508 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -2.6941 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9938 -2.9640 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1814 -0.1375 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6388 0.3571 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3351 0.1296 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5760 1.2177 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4327 -0.3133 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9998 0.7248 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9045 2.1121 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1528 2.2473 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 2.0950 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5029 3.2590 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1664 2.6384 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 -4.7439 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 -5.0393 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 -3.4399 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 19 1 0 0 0 0
4 45 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 31 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
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 43 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 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
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-2-(6-methoxy-2,2-dimethylchromen-8-yl)oxy-6-(3-methylbut-2-enyl)phenol
4.2 InChl
InChI=1S/C24H28O5/c1-15(2)7-8-16-11-18(26-5)13-20(22(16)25)28-21-14-19(27-6)12-17-9-10-24(3,4)29-23(17)21/h7,9-14,25H,8H2,1-6H3
4.3 InChlKey
OLUREYOUMAIWIN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC(=C1)OC)OC2=CC(=CC3=C2OC(C=C3)(C)C)OC)O)C
4.5 lsomeric SMILES
-
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
7. 相关靶点
8. 相关疾病
