3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-5.3530 0.5745 -0.4632 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0973 1.6563 -1.1836 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9700 1.5430 0.0913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6674 -0.0678 0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0591 -1.1638 -0.3514 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2057 -0.1780 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 0.8428 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 -0.2744 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 -0.4311 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8901 0.5360 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4372 -0.6866 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 -0.9071 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5045 0.7419 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7220 -1.4968 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 0.5359 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6449 -1.7028 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 -0.5084 -0.4056 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0208 0.9866 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 -0.9872 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0082 0.7627 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2282 1.8768 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0618 0.7406 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9306 -1.4190 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1320 -0.3969 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4492 1.2851 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1142 -0.4461 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2364 -0.3660 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 -1.9701 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 1.7105 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3248 -2.3053 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 1.3363 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0803 -2.6599 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2707 -0.8086 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5818 -0.9595 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9342 -2.1753 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2831 2.6190 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 18 1 0 0 0 0
2 36 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 17 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-3-(4-morpholin-4-ylphenyl)propanoic acid
4.2 InChl
InChI=1S/C13H18N2O3/c14-12(13(16)17)9-10-1-3-11(4-2-10)15-5-7-18-8-6-15/h1-4,12H,5-9,14H2,(H,16,17)/t12-/m0/s1
4.3 InChlKey
BKFTZFXJLYAYLN-LBPRGKRZSA-N
4.4 Canonical SMILES
C1COCCN1C2=CC=C(C=C2)CC(C(=O)O)N
4.5 lsomeric SMILES
C1COCCN1C2=CC=C(C=C2)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
