3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 1 0 0 0 0 0999 V2000
1.6440 -0.9162 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8656 0.5027 2.2584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4685 3.0996 -0.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5419 -2.3289 -0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 2.6560 -0.9657 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 -0.6054 -0.2966 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4251 -2.0382 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5771 -0.3743 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9285 0.4074 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 -0.0185 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5149 -3.1074 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 0.6907 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 1.0677 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1701 0.1716 0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 0.2944 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0402 -0.1022 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3099 0.1895 -1.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 0.6782 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 1.8500 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9704 0.5241 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5116 2.3620 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9680 0.1005 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2890 -1.0537 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1445 -0.6479 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4656 -1.8021 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3932 -1.5993 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8723 -0.4584 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5448 -2.2268 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4205 -2.1449 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6031 -0.5212 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0794 0.2942 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5955 1.4342 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9002 0.2783 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5373 -3.1223 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9659 -4.0966 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3621 -2.9428 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2810 0.0090 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5798 -0.5033 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 1.2136 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 0.0430 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 2.2216 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8017 0.6901 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 3.5199 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7883 0.8379 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 -1.2238 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8635 -0.4855 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6476 -2.5402 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 -1.1153 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5492 -2.9375 -0.8344 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 18 2 0 0 0 0
3 21 2 0 0 0 0
4 26 1 0 0 0 0
4 49 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
5 43 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 2 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
14 20 2 0 0 0 0
14 37 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 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]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
4.2 InChl
InChI=1S/C21H23NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22-21(19)26)15-6-8-16(23)9-7-15/h5-13,23H,4H2,1-3H3,(H2,22,25,26)/b10-5+,14-11+/t13-/m1/s1
4.3 InChlKey
RUYOCRHCIKMVOH-UCFWAISOSA-N
4.4 Canonical SMILES
CC[C@@H](C)/C=C(\C)/C=C/C(=O)C1=C(C(=CNC1=O)C2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
-
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
