3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
2.9392 0.9291 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5737 0.4920 -0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8324 -0.5646 1.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3613 -1.6955 -0.3563 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2606 0.1108 -0.2156 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3303 -0.8925 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 -0.3887 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5717 1.4875 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1345 -0.3573 0.1932 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0002 1.9027 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7591 -1.2861 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1163 -0.4166 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2313 0.5821 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6060 0.0971 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2979 0.1938 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2105 -1.0562 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 -1.8663 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4456 1.4530 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1017 2.2569 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1919 -0.4303 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1344 2.0890 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2316 2.8409 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6937 -2.3279 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7873 -0.9373 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5809 -1.2535 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1172 -0.0017 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0951 -1.4381 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 0.1852 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1858 0.6625 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1335 1.5865 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -1.6546 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2666 -2.0539 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4612 0.1784 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-amino-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid
4.2 InChl
InChI=1S/C10H19NO3/c1-10(2)6-7(3-4-14-10)8(11)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8+/m0/s1
4.3 InChlKey
UUQQVXFKLASVTL-JGVFFNPUSA-N
4.4 Canonical SMILES
CC1(C[C@H](CCO1)[C@@H](CC(=O)O)N)C
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
