3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.9025 0.3230 -0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8353 2.8002 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3883 2.4783 1.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4325 1.3909 -1.8083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3128 0.3895 0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6045 -0.3615 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4132 -1.7483 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 0.6982 -0.1359 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3499 -2.7752 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 -4.1619 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 2.0691 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 0.7616 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 0.6404 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2769 0.0908 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9687 0.8745 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7070 -1.1974 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1054 0.3637 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8436 -1.7083 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5428 -0.9276 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6523 -0.0546 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4142 -0.4167 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -2.0787 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6035 -1.6971 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8728 0.7618 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1793 -2.8140 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3926 -2.4739 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0539 -0.0834 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -4.1656 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8188 -4.8795 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 -4.5067 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 0.2069 -2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1385 1.7288 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9881 3.6788 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6355 1.8809 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 -1.8149 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 0.9712 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1841 -2.7141 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4276 -1.3255 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 33 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid
4.2 InChl
InChI=1S/C14H19NO4/c1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
4.3 InChlKey
NMYWMOZOCYAHNC-LBPRGKRZSA-N
4.4 Canonical SMILES
CCCCC(C(=O)O)NC(=O)OCC1=CC=CC=C1
4.5 lsomeric SMILES
CCCC[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
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
