3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
2.5730 -2.0460 1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4375 -0.2000 -0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4452 0.0950 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5664 1.1503 -0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 4.0545 0.8662 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0454 -0.1848 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8790 1.3288 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1040 -0.6785 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 1.8051 0.2075 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4099 -0.6283 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3506 -2.1734 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -2.5027 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 3.3264 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 1.3943 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 0.3271 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4096 -1.0529 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6855 -2.2455 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1550 -0.2507 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3703 -1.5188 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1190 -0.6987 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6944 1.8009 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 1.6711 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 -0.1361 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7856 -0.4775 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 1.5465 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3288 -0.1458 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -0.3702 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4543 -2.7170 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1821 -2.4996 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7179 -3.5866 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -2.0568 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 3.6115 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4248 3.6653 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8996 2.4433 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 0.7986 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2759 1.1286 -2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1566 5.0543 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 3.9200 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3974 -3.0474 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -2.0286 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9343 -2.6507 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 -0.7608 1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 0.7459 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6057 -0.1117 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1479 -2.1805 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8557 -0.6619 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8299 -2.0522 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 9 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 13 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 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 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 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-1-amino-3-[(3R)-oxan-3-yl]propan-2-yl]-N-methylcarbamate
4.2 InChl
InChI=1S/C14H28N2O3/c1-14(2,3)19-13(17)16(4)12(9-15)8-11-6-5-7-18-10-11/h11-12H,5-10,15H2,1-4H3/t11-,12+/m1/s1
4.3 InChlKey
MXNWARAWBOJCJF-NEPJUHHUSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C)C(CC1CCCOC1)CN
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N(C)[C@@H](C[C@H]1CCCOC1)CN
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
