3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
2.2330 2.6491 0.2043 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.4430 0.6648 -1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 -0.7694 0.6496 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4853 -0.0088 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 -1.3855 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 0.7087 0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4245 -1.5025 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 0.5801 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 0.0712 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 0.2243 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0743 -0.3597 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 -2.4314 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 -2.0962 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0328 0.7662 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0824 -0.6101 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0629 1.6990 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1125 0.3228 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1027 1.4773 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 0.6190 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7614 -1.0801 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3529 -2.0202 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 -2.0254 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2821 -1.6227 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 1.6039 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6749 0.5855 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6423 -0.0120 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5422 -0.4529 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7899 -0.3930 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7184 1.1056 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 -3.1830 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 -1.9646 2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -2.9557 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2290 -2.6689 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 -1.4106 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4934 -2.8265 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2521 0.9533 1.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1453 -1.5034 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 2.5950 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9258 0.1479 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9061 2.2023 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide
4.2 InChl
InChI=1S/C15H22BrNO/c1-14(2,3)12(16)13(18)17-15(4,5)11-9-7-6-8-10-11/h6-10,12H,1-5H3,(H,17,18)
4.3 InChlKey
WZDDLAZXUYIVMU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=O)NC(C)(C)C1=CC=CC=C1)Br
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
