3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
0.8644 2.2731 -0.7655 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 2.8867 1.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2120 0.6612 2.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 -3.2726 -1.5658 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6855 0.7283 0.6174 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4084 1.2883 1.3709 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2498 0.1885 2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9529 -0.7389 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2621 2.2346 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2281 -0.4213 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -1.8862 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9223 0.4580 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9366 -0.1429 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8769 -1.2769 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 -2.7420 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2407 -2.4373 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6047 3.1551 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9273 -0.9344 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8559 0.1102 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8798 -1.4984 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 -0.4538 -1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0392 3.0788 -3.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8205 -1.2582 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 1.9109 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 -0.4096 2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 0.6494 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 0.4633 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 0.4760 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 -2.1337 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8783 -1.0288 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4549 -3.6444 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6582 2.8537 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5223 4.1805 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 -1.1354 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1067 0.7578 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6673 -2.1254 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7678 -0.2606 -2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 3.3586 -3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0983 2.0549 -3.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 3.7424 -3.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5632 -1.6960 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7516 -2.9079 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 9 2 0 0 0 0
3 12 2 0 0 0 0
4 16 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
17 22 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
4.2 InChl
InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)/t16-/m0/s1
4.3 InChlKey
SRLROPAFMUDDRC-INIZCTEOSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2
4.5 lsomeric SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2
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
