3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
-2.4789 -1.8253 -0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4421 3.7929 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1683 2.5903 -0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4905 -0.9466 1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6826 0.2747 -0.5515 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6881 -2.0658 0.6723 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2105 1.7989 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0514 1.4913 -0.1052 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4132 0.9518 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7182 -3.0482 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6317 -0.2558 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3029 1.3767 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0164 2.6693 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 -1.0384 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 0.5940 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 -3.6294 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4298 -4.0008 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5996 -2.7461 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8491 -0.8417 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6299 -0.6135 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6943 -0.7328 -2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 2.6658 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7657 -1.4150 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2782 4.9537 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4867 2.8538 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 1.7588 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 1.3449 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0577 0.2462 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 -1.9820 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1072 0.9241 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6466 -3.5908 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 -3.1281 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4891 -4.6785 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 -4.1802 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 -3.5655 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 -4.9653 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4242 -2.0768 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0355 -3.6715 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0751 -2.2871 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 -1.4096 -2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3064 0.0549 -2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 -1.3134 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 2.7877 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 2.7095 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2286 3.5164 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 5.2353 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1497 4.7691 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 5.7741 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 24 1 0 0 0 0
3 13 2 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 28 1 0 0 0 0
6 23 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
14 20 2 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 23 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-3-(4-cyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C18H24N2O4/c1-11-7-13(10-19)8-12(2)14(11)9-15(16(21)23-6)20-17(22)24-18(3,4)5/h7-8,15H,9H2,1-6H3,(H,20,22)/t15-/m0/s1
4.3 InChlKey
HYORTKXZQBJJBT-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1CC(C(=O)OC)NC(=O)OC(C)(C)C)C)C#N
4.5 lsomeric SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)OC)NC(=O)OC(C)(C)C)C)C#N
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
