3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 54 0 1 0 0 0 0 0999 V2000
-3.4980 -2.0972 -0.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 -0.9728 1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 -2.6579 1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9289 0.5015 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 -1.0707 0.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 -0.9321 -0.1319 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4257 -1.1704 -1.1510 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4215 1.0518 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 1.3608 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 1.8046 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 2.8631 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2670 3.3060 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 3.6089 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2290 -0.4521 0.7258 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5381 -1.1804 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 -2.0115 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6306 -2.3441 -0.9023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5000 -3.5282 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7868 1.1210 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 -0.6119 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 -0.5859 -2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9382 1.5673 1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8429 0.1057 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4432 2.3245 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1775 1.4009 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2635 0.9733 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 0.8933 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7957 1.6288 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3052 1.4433 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3975 3.0498 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8834 3.2529 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9575 3.7213 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 3.8020 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 3.3224 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9498 4.6872 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 -0.6690 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0900 -0.5418 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0624 -2.6030 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9888 -3.4101 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8921 -4.4381 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2816 -3.7025 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3609 -2.5485 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 -0.3362 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9355 0.3168 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 -1.3309 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5024 2.2656 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6204 0.7618 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0316 2.0815 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6784 0.6132 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2462 -0.4359 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4900 -0.6420 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0146 2.0122 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6848 3.0307 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1176 2.8552 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 42 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 20 2 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 37 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
16 17 1 0 0 0 0
17 18 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 22 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetic acid
4.2 InChl
InChI=1S/C17H30N2O5/c1-11(19(5)16(23)24-17(2,3)4)14(20)18-13(15(21)22)12-9-7-6-8-10-12/h11-13H,6-10H2,1-5H3,(H,18,20)(H,21,22)/t11-,13-/m0/s1
4.3 InChlKey
DZNWFBAGRUJPNF-AAEUAGOBSA-N
4.4 Canonical SMILES
CC(C(=O)NC(C1CCCCC1)C(=O)O)N(C)C(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)O)N(C)C(=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
