3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
-5.4721 -1.8427 -0.7941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3046 -0.5144 0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6729 -0.4617 1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 0.7923 -1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3267 0.5393 0.4668 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 0.8429 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 1.6769 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2201 -0.6389 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7096 -0.3429 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5799 1.1346 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6084 -1.1808 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 1.3740 -0.0934 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4716 2.8179 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0463 -0.8612 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5487 0.3183 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6056 -0.8311 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4442 -1.5328 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3972 0.4670 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2809 -1.7566 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1996 0.9183 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 1.6878 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 2.7171 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 -1.2516 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0306 -0.7716 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 -0.4241 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 1.2800 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3412 1.7222 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 -2.2232 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7403 -1.1972 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 1.3441 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2618 2.9348 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1680 3.5070 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 3.1484 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 0.1349 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3467 -2.1968 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3802 -2.0255 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1915 -0.8698 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 -2.2999 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4670 0.2514 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2721 1.1091 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 1.0633 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2871 -2.0457 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 -1.2729 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -2.6673 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 35 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 34 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 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylic acid
4.2 InChl
InChI=1S/C14H25NO4/c1-9(15-13(18)19-14(2,3)4)10-5-7-11(8-6-10)12(16)17/h9-11H,5-8H2,1-4H3,(H,15,18)(H,16,17)/t9-,10?,11?/m1/s1
4.3 InChlKey
KLCGIONZGDCLMV-KPPDAEKUSA-N
4.4 Canonical SMILES
CC(C1CCC(CC1)C(=O)O)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@H](C1CCC(CC1)C(=O)O)NC(=O)OC(C)(C)C
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
