3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-2.8468 2.5212 -1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 -0.2602 -1.9778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 -2.2512 0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 3.7650 0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 -0.6960 -0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 0.0967 0.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2220 1.4773 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7201 -0.0812 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -2.1465 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4162 0.0853 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 1.4879 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5753 -0.5393 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 0.2115 -1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4390 -0.4122 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8924 -0.5891 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7285 2.6645 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5028 -2.7123 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9347 -0.7048 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5838 0.0460 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 -2.0532 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7777 0.3243 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 2.5177 2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7509 -2.7513 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 -0.1781 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5309 -2.5062 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8747 -2.4776 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 -0.7710 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5813 0.5648 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 -0.3082 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2016 -2.3928 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 -3.8073 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5825 -1.0627 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9598 0.2774 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2649 -2.4044 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3934 -2.1631 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 -2.7150 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 1.3732 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8279 0.2385 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7120 0.0676 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8111 1.7522 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 3.4646 2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 2.2756 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4638 2.1448 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7428 -2.3687 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 -2.4079 2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7801 -3.8447 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 43 1 0 0 0 0
2 10 2 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 11 2 0 0 0 0
7 16 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
13 19 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-acetyl-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
4.2 InChl
InChI=1S/C18H23NO4/c1-11(2)13-5-7-14(8-6-13)16-15(12(3)20)17(21)18(22)19(16)9-10-23-4/h5-8,11,16,21H,9-10H2,1-4H3/t16-/m0/s1
4.3 InChlKey
KIVDNNDGISUGKU-INIZCTEOSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)[C@H]2C(=C(C(=O)N2CCOC)O)C(=O)C
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
