3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 0 0 0 0 0 0999 V2000
-0.6723 1.4748 0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1509 -1.0705 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0675 -2.0897 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8460 1.1694 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2290 -0.3139 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3543 1.4196 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 2.1500 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 -0.9570 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5465 0.8105 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2862 2.4678 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 -2.0635 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 1.2132 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0572 -0.0631 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3449 0.7072 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6551 -2.5615 1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 -2.8887 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5807 2.2389 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -0.3168 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 1.9851 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 0.4425 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2505 -0.5921 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 -2.3473 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7090 -0.8148 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3567 1.7195 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2281 1.5836 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8724 -0.8381 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3236 -0.3863 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 2.5642 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1143 -0.4558 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9268 1.1608 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 1.0396 -1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6229 -0.2806 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7985 2.5672 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1849 3.4390 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2732 3.2366 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0469 -3.5727 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0610 -1.9258 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 -2.5878 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3686 -2.7521 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8721 -2.6437 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 -3.9508 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 -1.3051 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 2.7957 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4529 1.1574 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -1.3151 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 -3.0368 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0950 -2.3193 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 -2.7543 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3385 -0.0555 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9145 -0.8082 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9267 -2.0703 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
3 51 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 11 2 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]prop-2-en-1-ol
4.2 InChl
InChI=1S/C20H28O3/c1-16(2)7-5-8-17(3)12-14-23-19-11-10-18(9-6-13-21)15-20(19)22-4/h6-7,9-12,15,21H,5,8,13-14H2,1-4H3/b9-6+,17-12+
4.3 InChlKey
UJQXYSRVSXKEES-YIERNNEGSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCOC1=C(C=C(C=C1)C=CCO)OC)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/COC1=C(C=C(C=C1)/C=C/CO)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
7. 相关靶点
8. 相关疾病
