3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
1.7285 1.9536 0.8233 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0476 2.0767 -1.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 -0.8051 -0.0517 N 0 3 0 0 0 0 0 0 0 0 0 0
1.0798 -0.0360 -0.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1042 -0.4734 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 -0.1331 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7107 -0.8158 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 -2.2351 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 1.4836 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 -0.3154 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0114 0.8809 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0058 -1.3656 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 1.0271 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 -1.2195 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0107 -0.0231 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 -0.3291 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 0.0946 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 -1.5258 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1864 -0.0027 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 0.8223 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 -0.7889 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 -1.4839 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7231 -1.2274 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7214 0.1886 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -2.7450 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 -2.2093 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 -2.7597 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 1.7069 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 -2.3015 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8681 1.9586 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 -2.0368 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0499 0.0906 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
M CHG 2 1 -1 3 1
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-phenyl-2-(trimethylazaniumyl)propanoate
4.2 InChl
InChI=1S/C12H17NO2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-/m0/s1
4.3 InChlKey
XTFQIRIHLGODFV-NSHDSACASA-N
4.4 Canonical SMILES
C[N+](C)(C)C(CC1=CC=CC=C1)C(=O)[O-]
4.5 lsomeric SMILES
C[N+](C)(C)[C@@H](CC1=CC=CC=C1)C(=O)[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
