3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 0 0 0 0 0 0999 V2000
-3.4657 3.1717 0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7707 2.9367 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0775 0.1556 1.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1949 -1.5486 -0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 -2.1828 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7842 -1.2184 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8808 -3.5459 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2205 0.1236 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7033 -3.4823 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6714 1.1463 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4116 -2.8639 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5914 1.5781 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 -2.7758 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3791 2.1686 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0815 1.4632 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 1.8520 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3122 1.1110 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7501 0.6416 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 1.4161 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 0.7621 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 -0.2128 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0089 0.0278 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 -0.8265 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 -0.9468 -1.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9355 1.0496 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 -1.7309 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1452 -2.3476 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9681 -1.0503 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6156 -1.6634 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7313 -4.0269 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6054 -4.1899 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4079 0.5447 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0569 -0.0492 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4841 -4.5088 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0118 -2.9519 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5226 0.7396 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0421 2.0332 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 -1.8502 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 -3.4505 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3025 0.7384 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9891 2.3484 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 -2.3347 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 -2.1561 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0498 -3.7696 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 0.5892 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1801 0.2374 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6528 2.2772 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7497 1.4391 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9897 -0.3234 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6366 3.3593 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0040 -1.6053 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0533 -2.0830 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 2.0827 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 0.7189 3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8783 1.0260 2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 16 1 0 0 0 0
2 50 1 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 52 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 51 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradeca-1,3-dien-5-one
4.2 InChl
InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-16,23-24H,3-10H2,1-2H3/b13-11+,19-16-
4.3 InChlKey
NILVTWAPVHQVPS-UINJHVQLSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O
4.5 lsomeric SMILES
CCCCCCCCCC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)OC)\O
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
