3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
1.9863 -1.0968 1.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7759 0.0204 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8668 2.6482 -0.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2413 -0.0330 -1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3141 -1.1652 -0.7069 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 0.9158 0.2113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4035 1.8591 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 1.1058 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 2.0701 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8371 -0.5516 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 -2.5422 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 1.2178 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2702 3.1122 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5706 0.3124 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5714 -2.6755 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3147 1.4129 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 3.3073 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5957 2.4577 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 -2.8447 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5423 -2.6288 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2739 -2.9691 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -2.7530 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2541 -2.9231 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8639 1.7434 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 1.1835 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8965 2.8383 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 1.4792 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 0.7955 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0091 2.1598 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 -0.6308 -1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 -3.1299 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 -2.9344 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8031 0.4037 1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5196 3.7774 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0600 0.7161 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 4.1224 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1745 -2.8847 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2688 -2.4942 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3430 -0.4971 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5588 -3.1010 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6518 -2.7156 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 -3.0185 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9933 1.8174 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6615 0.7169 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8135 2.0416 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 14 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 34 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-4-(benzylamino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C19H21NO4/c1-24-17-9-7-14(8-10-17)11-16(12-18(21)22)19(23)20-13-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1
4.3 InChlKey
QZTJIZBNHSMLFO-INIZCTEOSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C[C@@H](CC(=O)O)C(=O)NCC2=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
