3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 1 0 0 0 0 0999 V2000
2.4648 -0.0690 -0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3850 1.1623 -2.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 0.9568 1.0965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1164 0.8048 1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2605 -0.4998 -0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7472 1.3871 -0.1735 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8727 -1.7330 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 -3.0510 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1274 -0.4760 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4560 -2.9792 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 -3.3626 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6028 0.5428 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 0.7713 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 0.1421 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 -0.0050 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8292 0.1815 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 2.0561 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4757 2.5506 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 1.6204 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8190 -1.8097 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 -1.6256 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 -3.8603 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 -0.3883 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7264 -2.2904 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 -2.6718 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -3.9672 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8244 -2.7945 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2920 -4.4187 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2352 -3.2125 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 -0.9295 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 0.4210 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7372 0.2112 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5997 -1.0923 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7459 0.6166 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 -0.9060 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 0.5308 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 2.4118 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3362 2.5716 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 2.4087 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2696 3.3960 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5458 2.3263 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1803 2.8141 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 1.7143 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8240 2.6132 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4720 1.0382 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 30 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
4.2 InChl
InChI=1S/C13H26N2O4/c1-9(2)8-10(11(16)15(6)18-7)14-12(17)19-13(3,4)5/h9-10H,8H2,1-7H3,(H,14,17)/t10-/m1/s1
4.3 InChlKey
IKRXSZUARJIXLZ-SNVBAGLBSA-N
4.4 Canonical SMILES
CC(C)CC(C(=O)N(C)OC)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
CC(C)C[C@H](C(=O)N(C)OC)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
