3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-5.7992 -0.6035 -0.6566 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7381 -2.0236 0.8214 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.6229 2.5053 -0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6278 -1.8168 1.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 1.5387 -1.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6280 4.2186 0.7988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4291 -0.0190 1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5773 0.8890 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 2.8830 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3288 2.2102 0.4394 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1223 2.0932 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 0.6435 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 2.3287 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 1.1473 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 -0.1138 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1814 1.5990 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5904 0.4177 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5733 3.0806 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7421 -1.3245 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8692 0.3610 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1148 -0.1294 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2851 -1.4409 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 -2.0553 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0547 -0.3698 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 -1.5781 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 -1.7215 -0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2428 -2.3497 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 -2.9528 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4026 -3.5811 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 -3.8826 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 -1.4293 2.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 1.4760 -2.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4193 3.0382 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9944 3.8917 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 2.1097 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7707 3.0690 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2758 0.9658 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 0.7192 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 1.7876 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 -0.3261 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 -2.9976 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9597 -0.0043 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0068 -2.1472 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 3.1027 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5701 -3.2037 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 -4.3169 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7267 -4.8413 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6599 -0.6357 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0245 -2.2953 3.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3304 -1.0911 3.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0017 2.3760 -2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4934 1.4572 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9630 0.5961 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
3 44 1 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 20 1 0 0 0 0
5 32 1 0 0 0 0
6 18 2 0 0 0 0
7 21 2 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
21 22 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
4.2 InChl
InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
4.3 InChlKey
DRSJLVGDSNWQBI-SFHVURJKSA-N
4.4 Canonical SMILES
COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)CC(C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl
4.5 lsomeric SMILES
COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl
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
