3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
4.2257 0.9189 -0.9873 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7575 -3.8754 0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -0.8134 -2.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0066 -4.0252 0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1224 4.4489 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6443 -1.3532 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2541 0.3722 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3994 0.5800 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 -1.8665 0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9132 0.7551 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 -1.0922 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7456 0.2607 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7891 -0.8831 1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8886 0.3858 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9269 0.4847 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 -0.3952 -1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 -0.8533 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9847 -3.3495 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9226 1.2555 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9333 0.8816 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 0.0201 -2.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1427 0.5093 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0655 -0.4198 -2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8199 0.0694 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 2.6209 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0120 2.2470 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0460 3.1166 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1183 1.2352 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5362 -0.2614 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7590 1.4629 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4726 -1.7814 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5488 -0.1357 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 1.6407 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 -1.5054 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3657 -1.2336 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9493 -0.6009 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3351 0.1479 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0973 1.1602 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7579 -1.7539 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7991 -0.7489 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4712 -1.1174 2.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0603 -1.4490 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 0.8837 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6902 0.2133 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9950 -0.0019 -3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5126 0.8959 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6662 -0.7820 -3.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 0.1384 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2460 3.2934 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8304 2.6205 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8021 -4.8320 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9059 4.6149 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 51 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 27 1 0 0 0 0
5 52 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
19 25 1 0 0 0 0
19 43 1 0 0 0 0
20 26 2 0 0 0 0
20 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-3-(4-hydroxyphenyl)-2-[[4-(3-methylbutoxy)benzoyl]amino]propanoic acid
4.2 InChl
InChI=1S/C21H25NO5/c1-14(2)11-12-27-18-9-5-16(6-10-18)20(24)22-19(21(25)26)13-15-3-7-17(23)8-4-15/h3-10,14,19,23H,11-13H2,1-2H3,(H,22,24)(H,25,26)/t19-/m1/s1
4.3 InChlKey
NCYFITCFZJBBNV-LJQANCHMSA-N
4.4 Canonical SMILES
CC(C)CCOC1=CC=C(C=C1)C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)O
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
