3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
1.7250 0.6501 0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 -1.2547 -0.0963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 0.6171 0.8469 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9830 -0.1731 -0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9059 0.0207 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6474 0.3999 -0.2912 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8128 0.1093 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6646 -0.3539 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0495 1.0263 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1964 -1.2221 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7840 1.8987 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 -0.1058 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9548 -1.6126 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1584 -0.0319 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2584 0.5794 1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7383 -0.9642 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 -0.5700 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1802 0.4673 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0483 -1.2445 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9936 0.6152 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8225 1.9386 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 1.3338 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 -1.0031 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 -2.0770 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2196 -1.5738 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2452 2.4164 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 2.3588 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 2.0877 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2890 1.5642 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6191 0.2338 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9792 -1.9972 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 -1.8802 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 -2.1377 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-2-(methylamino)propyl]carbamate
4.2 InChl
InChI=1S/C9H20N2O2/c1-7(10-5)6-11-8(12)13-9(2,3)4/h7,10H,6H2,1-5H3,(H,11,12)/t7-/m0/s1
4.3 InChlKey
FIOWXOCWQZXDSB-ZETCQYMHSA-N
4.4 Canonical SMILES
CC(CNC(=O)OC(C)(C)C)NC
4.5 lsomeric SMILES
C[C@@H](CNC(=O)OC(C)(C)C)NC
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
