3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
2.4024 -0.3166 -1.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9740 -2.0647 -0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 3.8831 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 2.0846 2.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5090 -1.7983 0.7384 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0150 -1.4665 -1.0457 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2322 0.6020 -1.2624 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1466 1.6746 0.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1190 -1.8636 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4416 -0.9618 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7106 0.3072 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8401 -1.1181 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4655 -1.0538 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8176 1.9271 -2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7692 0.9328 -1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6410 1.0752 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 -2.7381 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6303 -1.9927 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 -2.4543 1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 -2.8027 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9420 2.1357 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 0.8125 1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8872 -0.6430 -1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9360 2.3509 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4121 2.0906 2.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 2.8604 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4693 2.6827 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5470 -1.1607 -2.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -2.9843 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 -0.4032 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 2.8844 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2603 1.5620 -3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2686 1.3411 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 0.7990 -2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2683 -3.3950 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5451 -2.0930 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1146 -2.2695 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9301 -3.5426 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 -3.5054 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 1.2038 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 2.8531 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3672 0.2463 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6524 2.9738 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 2.4857 3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 3.8595 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8210 -1.2080 -3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9453 -2.1645 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3749 -0.5147 -3.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7588 -2.9098 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3985 -4.0187 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6649 -2.7164 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3341 0.6870 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 1.3916 2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 29 1 0 0 0 0
3 27 2 0 0 0 0
4 8 1 0 0 0 0
4 53 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 10 2 0 0 0 0
6 23 1 0 0 0 0
7 16 1 0 0 0 0
7 23 2 0 0 0 0
8 27 1 0 0 0 0
8 52 1 0 0 0 0
9 13 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
11 16 1 0 0 0 0
11 22 2 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 24 2 0 0 0 0
17 20 2 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 27 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-hydroxy-4-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butanamide
4.2 InChl
InChI=1S/C21H24N4O4/c1-14-22-17-8-5-4-7-16(17)21(23-14)25(2)15-10-11-18(28-3)19(13-15)29-12-6-9-20(26)24-27/h4-5,7-8,10-11,13,27H,6,9,12H2,1-3H3,(H,24,26)
4.3 InChlKey
FWXZZFONXWYSEF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC(=C(C=C3)OC)OCCCC(=O)NO
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
