3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 51 0 1 0 0 0 0 0999 V2000
-2.4742 -2.0406 -0.4359 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0387 3.6640 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6351 2.2749 -0.4881 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5663 -1.0448 1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4836 -0.4195 1.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 0.1321 -0.5463 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 -2.0334 -0.3319 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1955 1.8479 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 1.4133 -0.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0950 1.1380 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 1.6647 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4352 -0.0447 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5730 -3.2761 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1341 1.0088 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6250 -0.7005 -0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 -0.1739 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 2.4808 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6031 2.9295 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5434 -0.6294 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4689 -3.0603 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1695 -3.7056 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 -4.3077 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9465 -0.9889 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7150 -0.8571 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 4.7284 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4308 1.7759 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0331 2.9272 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1022 1.3068 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2891 0.0553 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 1.4260 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 -1.6174 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6414 3.7843 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 2.8702 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3135 3.1351 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 -1.3017 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 0.1054 -2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 -1.2386 -3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7985 -4.0237 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3636 -2.4858 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9880 -2.5404 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1679 -4.7584 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7607 -3.1509 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4592 -3.5961 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 -5.2861 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1757 -3.9794 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 -4.4281 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5011 5.6102 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8341 4.4566 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 4.9665 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4422 -2.4622 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8656 -2.5323 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 25 1 0 0 0 0
3 17 2 0 0 0 0
4 23 2 0 0 0 0
5 24 2 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 24 1 0 0 0 0
7 50 1 0 0 0 0
7 51 1 0 0 0 0
8 9 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 17 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 24 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
4.2 InChl
InChI=1S/C18H26N2O5/c1-10-7-12(15(19)21)8-11(2)13(10)9-14(16(22)24-6)20-17(23)25-18(3,4)5/h7-8,14H,9H2,1-6H3,(H2,19,21)(H,20,23)/t14-/m0/s1
4.3 InChlKey
AKXSOBOVDSGMSO-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1CC(C(=O)OC)NC(=O)OC(C)(C)C)C)C(=O)N
4.5 lsomeric SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)OC)NC(=O)OC(C)(C)C)C)C(=O)N
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
