3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-1.9558 -1.3053 1.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -1.5402 0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9622 2.2241 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1504 -1.0385 0.1701 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3141 2.5125 -0.1846 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8275 0.0439 0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1932 -0.9732 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7627 -0.6336 -1.0185 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9718 -0.5223 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2852 1.2828 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 -0.6285 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 -1.6549 -2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1697 -1.0550 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6211 0.2620 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 -0.2123 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8308 1.7448 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7963 0.6805 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5817 1.9993 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 0.2284 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 0.1376 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8635 -0.1071 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1912 -0.2884 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1910 -0.5330 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8548 -0.6237 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 0.3790 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 -1.9567 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 -1.0860 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7729 0.3455 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5723 -1.3339 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3187 0.2537 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 1.7772 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7420 2.0158 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0203 1.0285 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2232 -2.6608 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2683 -1.4023 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9388 -1.6878 -2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6600 -0.2644 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9096 -1.4659 1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8778 -1.8547 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2193 3.5187 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 2.7327 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1806 -2.0714 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3601 0.3949 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3594 -0.0422 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7031 -0.3571 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6968 -0.7913 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4503 -1.2278 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 15 1 0 0 0 0
2 42 1 0 0 0 0
3 16 2 0 0 0 0
4 24 1 0 0 0 0
4 47 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 41 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 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
4.2 InChl
InChI=1S/C19H23NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(10-20-19(16)24)13-5-7-14(21)8-6-13/h5-8,10-12,21H,4,9H2,1-3H3,(H2,20,23,24)/t11-,12-/m0/s1
4.3 InChlKey
LIBKJCZUBOETPB-RYUDHWBXSA-N
4.4 Canonical SMILES
CCC(C)CC(C)C(=O)C1=C(C(=CNC1=O)C2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
CC[C@H](C)C[C@H](C)C(=O)C1=C(C(=CNC1=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
