3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 61 0 0 0 0 0 0 0999 V2000
-3.5287 3.3896 -0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 2.2292 -1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0963 0.7429 -0.8395 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2554 -0.6741 1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7214 -3.2598 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 -2.1689 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -2.8261 1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 -0.9604 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 -2.3307 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1972 0.1446 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6926 -3.3143 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7213 1.4030 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4962 -2.7462 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 2.0819 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 -3.7975 -2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4890 2.5791 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1930 2.0607 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0952 1.8848 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 1.3806 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 1.2065 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 0.7138 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7415 0.9606 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6672 0.0030 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9759 0.4966 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0560 -0.2141 1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9018 -0.4609 1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9284 1.4763 -2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 -4.1466 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5494 -3.5697 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0032 -2.5841 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4025 -1.8646 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 -2.0573 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -3.6882 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5886 -1.2652 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9691 -0.5647 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 -2.0750 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5388 -1.3929 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9909 -0.2436 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3641 0.4194 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4542 -3.6244 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 -4.2183 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0332 2.1198 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6237 1.1421 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 -2.3925 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1760 -1.8839 -1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4707 1.4146 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2091 2.9570 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3772 -4.1552 -2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9574 -3.3749 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 -4.6564 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1821 1.7691 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2087 1.1620 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2497 1.4498 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 2.5364 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6233 1.5198 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 -0.2310 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9496 -1.0179 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1175 -1.1421 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9198 1.5793 -2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3063 0.9320 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5596 2.4902 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 1 0 0 0 0
2 54 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 58 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
23 26 2 0 0 0 0
23 56 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 57 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 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)hexadeca-1,3-dien-5-one
4.2 InChl
InChI=1S/C23H34O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h13-18,25-26H,3-12H2,1-2H3/b15-13+,21-18-
4.3 InChlKey
ZYCOECPSUDNTCJ-JHVHLLHZSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O
4.5 lsomeric SMILES
CCCCCCCCCCCC(=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
