3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 21 0 1 0 0 0 0 0999 V2000
-1.0450 1.5304 -1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6058 1.1998 0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8745 -0.9888 -0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7090 -1.4601 -0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3618 -1.1958 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4776 -0.7314 -0.3565 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9514 -0.4896 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4626 0.6730 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7943 0.7447 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9671 -0.1622 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 0.8800 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2093 -2.2787 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6534 -1.0139 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 -0.9165 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7678 -1.8354 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9723 1.3043 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 -2.4615 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4233 -1.2193 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 -0.3886 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4158 1.6993 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2420 2.4829 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 9 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
10 11 2 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-amino-3-(1H-pyrrol-2-yl)propanoic acid
4.2 InChl
InChI=1S/C7H10N2O2/c8-6(7(10)11)4-5-2-1-3-9-5/h1-3,6,9H,4,8H2,(H,10,11)/t6-/m1/s1
4.3 InChlKey
REBWUCRWJNKVLL-ZCFIWIBFSA-N
4.4 Canonical SMILES
C1=CNC(=C1)CC(C(=O)O)N
4.5 lsomeric SMILES
C1=CNC(=C1)C[C@H](C(=O)O)N
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