3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-1.6682 1.3580 -0.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6589 -3.8518 0.8589 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9253 0.3281 -2.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 -2.7875 -0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6559 2.2073 0.3593 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5729 -2.5181 0.4377 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8806 1.1985 0.5897 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0170 0.4421 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5652 1.0446 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2286 2.6873 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3958 0.5270 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7923 -1.0639 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 -0.5333 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3725 -0.6667 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5191 0.0470 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1925 0.4399 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0380 0.1863 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 -0.0022 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7312 -1.8018 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8694 -0.0894 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3755 -2.0950 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 -0.0647 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3557 0.9182 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 0.1340 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5713 1.5975 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1517 0.8133 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4694 1.5451 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8419 0.8232 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1453 0.8212 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9617 0.6311 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5913 1.4149 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3467 3.1412 -0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4453 3.2381 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1664 2.8307 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9201 -1.3198 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6631 -1.5564 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6468 -1.4755 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 0.8232 -1.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0313 -1.0608 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 0.5524 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2316 0.0506 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5988 -2.3094 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 -0.4512 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 0.9691 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7026 -0.4317 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8133 2.1659 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 0.7646 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 1.6775 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4421 -4.3215 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1518 2.0621 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 48 1 0 0 0 0
2 6 1 0 0 0 0
2 49 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 50 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
16 22 2 0 0 0 0
16 38 1 0 0 0 0
17 23 2 0 0 0 0
17 24 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]-1,4-dihydroxy-5-(4-hydroxyphenyl)pyridin-2-one
4.2 InChl
InChI=1S/C21H23NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-13,23,25,27H,4H2,1-3H3/b10-5+,14-11+/t13-/m1/s1
4.3 InChlKey
YELFBSBOFKWHSL-UCFWAISOSA-N
4.4 Canonical SMILES
CCC(C)C=C(C)C=CC(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
CC[C@@H](C)/C=C(\C)/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2=CC=C(C=C2)O)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
