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
-4.4575 2.5701 0.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 0.7418 1.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7257 1.2613 -1.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3181 -0.1801 0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7925 -1.3490 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 -2.5522 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9344 -0.4023 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5652 -3.5372 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1764 0.7735 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1337 -2.9907 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9908 1.7305 -1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0805 -4.0324 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6237 2.3367 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3091 -3.4176 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 2.6498 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3866 1.5300 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 1.4547 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 0.4974 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2702 0.3213 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8304 0.8794 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 -0.4034 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1898 0.7130 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4286 -0.5700 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9889 -0.0118 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 1.9871 -2.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8523 -0.7894 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 -1.7048 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4460 -2.2025 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 -3.0880 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8629 -0.9866 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 -0.0389 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 -4.4057 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8008 -3.9101 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 0.3892 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0630 1.3220 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9067 -2.5922 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0622 -2.1509 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 1.2084 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2294 2.5559 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3259 -4.4685 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -4.8484 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3489 -2.6108 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 -4.1755 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6012 -3.0089 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7155 2.9059 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 3.5398 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4381 2.2155 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4078 -0.2245 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1820 1.4122 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 -0.8450 2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 -1.1368 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7093 -0.7069 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 1.3392 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 2.8659 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 2.3588 -3.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 2 0 0 0 0
3 22 1 0 0 0 0
3 25 1 0 0 0 0
4 24 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 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 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
(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dione
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/h11-15,24H,3-10,16H2,1-2H3/b13-11+
4.3 InChlKey
QJDGTTCAEQPSJA-ACCUITESSA-N
4.4 Canonical SMILES
CCCCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
CCCCCCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC
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
