3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 1 0 0 0 0 0999 V2000
-2.5938 -1.1936 -0.4576 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 -1.3044 -1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8664 -0.9812 -1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 0.2212 1.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 0.5465 1.9695 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.9139 0.2411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 0.9468 -0.3930 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 0.1640 -0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 1.3144 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6465 1.8301 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5953 2.4033 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3844 0.0615 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1722 3.1699 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 3.7415 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0278 4.2226 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 -2.6836 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -3.8694 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 -2.5515 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4744 -2.8728 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5649 0.4263 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9134 -0.3838 0.2248 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7279 -1.2458 -0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 -0.4174 -1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9323 -1.8838 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8550 -2.3897 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 0.8148 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6715 1.1348 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6783 1.9477 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 2.1056 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5706 2.5684 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 0.2987 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7996 -0.3020 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2125 3.0430 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8873 3.5219 -2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 4.4927 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0937 3.6475 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6240 5.1469 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 4.4651 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 1.0487 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0468 -4.8078 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 -3.7478 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0848 -3.9814 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -1.7418 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 -2.3650 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1105 -3.4743 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4632 -3.8732 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -2.1741 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5665 -2.7876 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 -1.0063 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 0.4561 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 0.3746 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8200 -1.0514 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4484 0.0475 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6425 -1.1262 0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4816 -2.5597 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6070 -2.4669 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -2.0080 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4456 -3.0007 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 -3.0517 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7405 1.3270 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
4 20 2 0 0 0 0
5 26 1 0 0 0 0
5 60 1 0 0 0 0
6 26 2 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 50 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 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 18 1 0 0 0 0
16 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoic acid
4.2 InChl
InChI=1S/C18H34N2O5S/c1-16(2,3)13(14(21)22)19-15(23)20-18(10-8-7-9-11-18)12-26(24,25)17(4,5)6/h13H,7-12H2,1-6H3,(H,21,22)(H2,19,20,23)/t13-/m1/s1
4.3 InChlKey
UEGWAUDFQVIERH-CYBMUJFWSA-N
4.4 Canonical SMILES
CC(C)(C)C(C(=O)O)NC(=O)NC1(CCCCC1)CS(=O)(=O)C(C)(C)C
4.5 lsomeric SMILES
CC(C)(C)[C@@H](C(=O)O)NC(=O)NC1(CCCCC1)CS(=O)(=O)C(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
