3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
-3.6755 0.9999 -0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9650 2.7452 0.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 -1.6453 1.5182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 -0.6925 0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -0.4012 -0.4222 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9807 -3.9109 0.1764 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4265 0.9108 0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2876 1.7451 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 1.0931 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 1.6473 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8225 1.3592 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5244 0.2398 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3674 -1.5784 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0721 0.7563 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7740 -0.3633 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 -0.1050 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4349 -2.8003 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 0.7878 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4785 1.9307 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 2.7419 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6506 -0.4496 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4588 2.0266 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 0.0334 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6649 0.9653 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1394 -1.0330 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4250 -3.0367 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0695 -2.6139 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5083 1.5126 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9080 -3.6698 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4006 -4.0851 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 -0.4020 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 28 1 0 0 0 0
2 10 2 0 0 0 0
3 13 2 0 0 0 0
4 16 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
12 15 2 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
4.2 InChl
InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
4.3 InChlKey
XBGGUPMXALFZOT-VIFPVBQESA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CC(C(=O)O)NC(=O)CN)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CN)O
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