3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.8599 -0.1117 -2.3366 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5063 -3.2919 -0.5495 P 0 0 0 0 0 0 0 0 0 0 0 0
1.1838 -3.5969 -1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0877 -4.7500 -0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 -2.3222 -1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 2.8197 -1.6984 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 4.7813 -0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3779 3.7873 0.3285 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0298 0.9275 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 2.2352 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0689 -1.4674 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9977 -0.2637 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 -0.2605 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3286 0.9430 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 2.8319 0.0150 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8165 -2.7560 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2991 -1.4689 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4170 -0.2659 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2626 3.5950 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9111 -0.2009 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3063 -0.3369 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2872 -0.2071 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 -0.3430 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 -0.2779 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0816 2.9477 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 2.0524 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8049 -0.2562 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 1.8857 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7494 2.0615 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6382 -2.6727 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 -3.5473 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8173 -2.4124 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1350 3.3090 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0291 4.4902 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9442 -0.3886 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6865 -0.1571 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3720 -0.3983 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 -0.2827 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2774 -3.8875 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5484 -5.2633 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 3.3220 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 16 1 0 0 0 0
3 39 1 0 0 0 0
4 40 1 0 0 0 0
6 19 1 0 0 0 0
6 41 1 0 0 0 0
7 19 2 0 0 0 0
8 15 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 24 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-[3-(2-chlorophenyl)-5-(phosphonomethyl)phenyl]propanoic acid
4.2 InChl
InChI=1S/C16H17ClNO5P/c17-14-4-2-1-3-13(14)12-6-10(8-15(18)16(19)20)5-11(7-12)9-24(21,22)23/h1-7,15H,8-9,18H2,(H,19,20)(H2,21,22,23)/t15-/m0/s1
4.3 InChlKey
VBRJFXSFCYEZMQ-HNNXBMFYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=CC(=CC(=C2)CP(=O)(O)O)CC(C(=O)O)N)Cl
4.5 lsomeric SMILES
C1=CC=C(C(=C1)C2=CC(=CC(=C2)CP(=O)(O)O)C[C@@H](C(=O)O)N)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
