3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-0.9740 -0.0089 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 -2.7730 -0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 3.2174 0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0913 1.2762 -0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 1.0365 0.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8913 2.3773 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3761 -0.1241 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1802 0.9310 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 -1.3650 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5712 2.2603 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1156 -0.5088 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 0.7399 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3189 -1.5575 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 1.1001 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1050 -2.4963 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 -0.7020 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0016 0.8306 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 1.4287 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 -3.1176 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4191 -0.0716 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3600 0.8895 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8131 1.4875 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 -3.2381 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7657 1.2178 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3751 0.8680 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -3.8716 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9268 -2.7078 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1746 1.4545 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7139 1.4273 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 0.7655 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3394 3.1614 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9464 2.6818 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 1.5571 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -2.1521 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 -3.2981 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 -0.3161 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8581 -1.7595 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7011 0.5721 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7282 1.6299 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1638 -3.5262 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2225 -0.4471 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7708 -2.6455 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0974 0.6781 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1163 1.7418 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1809 -4.2549 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4417 -4.7103 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 -3.1411 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 -2.0056 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7877 -2.1705 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 -3.5408 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9939 2.5312 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2441 1.2880 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 0.9995 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5097 0.8368 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0734 2.4588 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8579 1.4763 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1899 1.5172 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 13 1 0 0 0 0
2 42 1 0 0 0 0
3 10 2 0 0 0 0
4 24 1 0 0 0 0
4 57 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 10 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 33 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 25 2 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 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
7-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C25H28O4/c1-15(2)5-7-18-13-21-22(27)14-23(17-8-10-19(26)11-9-17)29-25(21)20(24(18)28)12-6-16(3)4/h5-6,8-11,13,23,26,28H,7,12,14H2,1-4H3
4.3 InChlKey
MLXUEMGNSDHQTJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)OC(CC2=O)C3=CC=C(C=C3)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
