3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 0 0 0 0 0 0999 V2000
3.6772 -0.9493 0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 2.3737 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1217 0.9414 -0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 -2.2371 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 2.4200 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9739 -1.0984 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 -3.3588 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 4.5370 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4496 -1.0851 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1137 -2.0423 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6360 2.9883 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1212 -0.2883 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 -3.0504 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5759 -4.1987 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5856 -4.1782 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 5.0916 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 5.0551 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8752 5.0369 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5150 -1.9690 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5233 -1.9957 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6465 -0.1215 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7128 -1.2744 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0319 1.0437 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6351 -0.7050 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0415 0.0812 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 -1.6675 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3064 0.6506 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0308 -3.9700 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 -2.4716 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7105 -2.4642 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2046 -5.0942 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5331 -4.5326 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7281 -3.6191 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2161 -5.0716 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7392 -3.5823 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 -4.5153 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 6.1873 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6058 4.7662 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 4.7454 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3013 4.6488 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9100 6.1483 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1984 4.7775 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9267 6.1289 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 4.6130 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 4.7625 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4844 -2.4744 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3757 -1.3676 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7432 -2.7459 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4925 -2.5040 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7491 -2.7701 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3960 -1.4122 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6460 0.5267 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6203 0.5270 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5972 -0.6662 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3891 -3.1972 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4357 3.0450 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1170 -2.1047 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 0.3826 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8820 -2.7250 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 1.4456 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
4 55 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
5 56 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
6 57 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3,5-bis(2,2-dimethylpropanoylamino)phenyl]-2,2-dimethylpropanamide
4.2 InChl
InChI=1S/C21H33N3O3/c1-19(2,3)16(25)22-13-10-14(23-17(26)20(4,5)6)12-15(11-13)24-18(27)21(7,8)9/h10-12H,1-9H3,(H,22,25)(H,23,26)(H,24,27)
4.3 InChlKey
CPEULHAPWXMDDV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(=O)NC1=CC(=CC(=C1)NC(=O)C(C)(C)C)NC(=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
