3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 1 0 0 0 0 0999 V2000
-4.0445 -2.0482 0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1532 -2.4202 -1.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 -0.3651 0.4022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1926 -0.9590 2.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7465 -0.4740 0.1385 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9112 0.6160 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9498 0.9902 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 1.7549 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 2.3103 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0427 3.0736 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0867 3.4378 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -0.6788 0.4808 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7586 -1.8063 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3006 -0.6308 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7100 -3.1079 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 -0.4898 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8662 -0.1662 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 -1.1800 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3253 1.1446 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6332 -0.8793 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4457 1.4452 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0995 0.4332 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9471 0.4666 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 0.2147 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 1.0907 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2524 1.9112 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3535 1.5013 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7423 2.1881 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6364 2.5771 -2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0661 2.9952 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5498 3.8747 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6767 4.3509 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0711 3.6568 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 -0.9777 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 -0.2585 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1864 -4.0548 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7233 -3.1937 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7734 -2.8783 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 0.1950 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 -1.5123 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1568 -2.2054 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8223 1.9408 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 -1.6671 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8086 2.4672 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9716 0.6675 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 13 2 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 14 2 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
4.2 InChl
InChI=1S/C17H23NO4/c1-21-16(19)15(14-10-6-3-7-11-14)18-17(20)22-12-13-8-4-2-5-9-13/h2,4-5,8-9,14-15H,3,6-7,10-12H2,1H3,(H,18,20)/t15-/m0/s1
4.3 InChlKey
WZKOARRTTBKNDF-HNNXBMFYSA-N
4.4 Canonical SMILES
COC(=O)C(C1CCCCC1)NC(=O)OCC2=CC=CC=C2
4.5 lsomeric SMILES
COC(=O)[C@H](C1CCCCC1)NC(=O)OCC2=CC=CC=C2
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
