3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
3.8915 1.2751 -0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7029 -3.3038 0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 0.1218 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 1.3793 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 -1.0362 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1597 0.1443 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6967 -2.1905 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 2.2398 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 -1.0102 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 -2.1775 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 -1.0839 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4376 3.0603 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 -0.7681 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 -0.7974 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 3.8972 1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 3.2058 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -1.5450 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 -0.0769 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2921 1.1963 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6643 -1.5726 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9960 -0.1048 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5186 -0.8527 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 1.9681 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3010 1.1155 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 2.2050 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1363 -3.1069 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8710 -1.0615 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6532 -1.3796 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 -0.4506 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2035 3.7450 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 4.9607 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8794 3.6347 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8631 2.8424 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2603 2.6761 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5429 4.2641 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6626 -2.1375 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2264 0.5125 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7871 0.4863 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4994 0.9896 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7141 2.1832 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6519 -3.1184 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0724 -2.1588 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6615 0.4562 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5909 -0.8751 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
3 6 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
7 26 1 0 0 0 0
8 12 2 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol
4.2 InChl
InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+
4.3 InChlKey
NFAWEPOBHKEHPO-ZHACJKMWSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C=C1OC)O)C=CC2=CC=CC=C2)C
4.5 lsomeric SMILES
CC(=CCC1=C(C=C(C=C1OC)O)/C=C/C2=CC=CC=C2)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
7. 相关靶点
8. 相关疾病
