3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
-4.2181 -2.5423 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 -2.5781 0.1807 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 0.4326 1.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 -0.2948 -0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 -1.4520 -1.3822 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 2.2448 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7033 -0.1202 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1059 0.9692 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2130 -0.1742 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4982 1.0023 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 -0.2405 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3485 3.4484 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5299 2.1701 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3528 2.6528 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5352 -1.3840 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4601 -0.9840 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2257 1.3358 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2155 -0.6205 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 -1.4171 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -1.4122 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2210 -1.0826 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 -0.1326 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 0.1001 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9204 -1.6638 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9995 -0.5770 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1140 0.9783 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3583 -0.3597 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4684 1.1839 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0887 0.5175 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 1.9322 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7904 4.3753 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 3.3407 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9196 3.6273 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1939 3.1754 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 1.5647 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 1.8020 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0488 3.6557 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8662 2.6899 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5124 2.0090 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5448 -0.8412 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1467 -0.7042 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2681 -2.0546 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3213 1.3575 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8682 2.0182 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9822 1.7369 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2927 -0.4432 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0575 -1.6905 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 -0.0850 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6788 -2.3846 0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4834 0.5640 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5872 -3.2778 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4764 -2.3640 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 -1.9396 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6494 1.5065 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8575 -0.8704 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0426 1.8652 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1440 0.6818 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 51 1 0 0 0 0
2 20 2 0 0 0 0
3 22 2 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
4 50 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
5 53 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 30 1 0 0 0 0
11 19 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 55 1 0 0 0 0
28 29 2 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
4.2 InChl
InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
4.3 InChlKey
PURKAOJPTOLRMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)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
