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
4.0411 2.0442 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 2.4273 1.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4906 0.3624 -0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1996 0.9519 -2.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 0.4748 -0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 -0.6095 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3175 -1.7547 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9581 -0.9783 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0590 -3.0683 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 -2.2932 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1082 -3.4270 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 0.6799 -0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7487 1.8139 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3060 0.6274 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 3.0902 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6663 0.4832 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8704 0.1609 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3275 -1.1504 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5181 1.1761 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4468 -1.4501 0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6372 0.8763 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1016 -0.4369 1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9486 -0.4559 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3579 -1.5046 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 -1.9157 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9474 -1.0832 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4593 -0.1979 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 -2.9854 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5695 -3.8743 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 -2.1656 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6570 -2.5565 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7037 -4.3362 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 -3.6507 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 0.9756 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5044 0.2608 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7618 2.8508 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 3.1678 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 4.0445 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7407 1.5043 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6011 -0.2044 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8237 -1.9478 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1637 2.2019 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8081 -2.4725 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1469 1.6650 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9728 -0.6703 1.7759 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 (2R)-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-/m1/s1
4.3 InChlKey
WZKOARRTTBKNDF-OAHLLOKOSA-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
