3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
1.7999 0.8453 1.8003 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 2.4938 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5202 -2.1127 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3277 -0.4515 1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 0.1938 -1.3604 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6317 -0.7875 1.5708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1001 0.1656 -0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4216 0.2078 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 0.0373 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5086 0.0675 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7071 0.2383 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -0.0713 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9591 1.3008 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9376 -1.0109 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3190 -1.3345 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 1.0672 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 -1.4625 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6284 0.9392 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1655 -0.3256 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 -0.7812 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4591 -0.6531 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4261 1.1028 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2813 -0.9110 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 0.8412 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 -0.5526 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 -0.7364 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 1.0037 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5679 0.3388 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7070 1.1192 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8156 -2.2259 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 2.0563 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 -2.4505 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1283 1.8326 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7006 1.5807 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9674 0.1324 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8398 -1.5497 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6420 0.4342 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 34 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 19 1 0 0 0 0
4 37 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 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 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-amino-2-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentanoic acid
4.2 InChl
InChI=1S/C13H18N2O4/c14-12(17)6-5-11(13(18)19)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,15-16H,5-8H2,(H2,14,17)(H,18,19)/t11-/m0/s1
4.3 InChlKey
HSYMWRKZTLQPMR-NSHDSACASA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCN[C@@H](CCC(=O)N)C(=O)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
