3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
2.8751 -3.2653 -0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9692 -1.5604 -0.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2314 -2.5384 0.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9129 -0.1796 -0.4050 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 -1.0899 -0.8447 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3261 1.1679 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 1.3973 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4462 2.1054 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 -0.4972 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 0.5897 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 -0.4047 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9646 -2.3648 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9563 2.6821 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8396 3.3902 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 0.2125 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4239 0.3512 2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 1.8275 -2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 3.6786 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6199 0.5198 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 -0.4338 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9705 0.1718 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 -0.7820 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5408 -0.4791 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 -4.4989 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 -1.3865 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 1.5085 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 0.8267 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6128 -0.1335 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -1.1072 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 0.4574 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1609 2.9230 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9541 4.1780 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 -0.2352 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 -0.3219 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 0.8016 3.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 1.3357 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 2.7562 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 1.2075 -2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4018 4.6787 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 1.0242 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8098 -0.6761 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5779 0.4069 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2044 -1.2895 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5923 -0.7505 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 -5.1220 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -5.0242 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2508 -4.3122 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 24 1 0 0 0 0
2 9 2 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 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 25 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 14 2 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 18 1 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
4.2 InChl
InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
4.3 InChlKey
CJPQIRJHIZUAQP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2
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
