3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 1 0 0 0 0 0999 V2000
5.6893 -1.5424 -0.2173 P 0 0 0 0 0 0 0 0 0 0 0 0
6.3999 -0.2243 -0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7558 -2.1203 0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 3.7758 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1627 -2.5101 -1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1820 4.7487 0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 1.1952 1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 1.7495 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 1.2650 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 0.4785 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 1.9011 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3475 -0.0952 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9738 2.6468 0.4465 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4132 -0.8467 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 3.8165 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 1.0898 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5593 0.2148 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6010 -1.2415 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5530 -2.0876 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 -1.7444 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5914 -3.4365 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7256 -3.0934 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6775 -3.9393 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 2.0479 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 0.5892 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7434 1.1377 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7981 -0.3375 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2882 1.1174 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6648 2.5977 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8897 -0.7706 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 0.7139 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 3.0949 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9577 -1.6679 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8923 -0.1759 1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 1.5902 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 0.3194 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 0.5956 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1299 -0.3239 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5545 -2.5837 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 4.5578 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7002 -1.7064 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5091 -1.0952 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -4.0950 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5711 -3.4850 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7072 -4.9896 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
1 14 1 0 0 0 0
2 38 1 0 0 0 0
3 39 1 0 0 0 0
4 15 1 0 0 0 0
4 40 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2-phenylacetyl)amino]-7-phosphonoheptanoic acid
4.2 InChl
InChI=1S/C15H22NO6P/c17-14(11-12-7-3-1-4-8-12)16-13(15(18)19)9-5-2-6-10-23(20,21)22/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17)(H,18,19)(H2,20,21,22)/t13-/m0/s1
4.3 InChlKey
FDQHCBNEKYIVHI-ZDUSSCGKSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=O)N[C@@H](CCCCCP(=O)(O)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
