3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
0.8851 0.3525 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 -1.6262 -0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 -1.4513 0.2043 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 1.6963 -0.6279 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1721 0.9297 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 -0.6183 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 0.1142 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4587 0.8499 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1207 2.3849 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2175 0.1506 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7327 -0.9614 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4879 1.0069 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 -2.8279 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2160 -1.2529 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 0.1111 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7650 0.7211 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9036 -0.6166 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5772 1.1382 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2757 1.5301 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 -0.1356 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 2.4463 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 2.9341 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 2.8976 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 -0.8178 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1535 0.7188 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 -0.0342 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 0.4024 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0172 1.7461 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7887 -2.8228 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 -3.3313 0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1065 -3.3690 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6311 2.2841 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 2.3252 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
4 33 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 14 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 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
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(3-aminopropyl)-N-methylcarbamate
4.2 InChl
InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)11(4)7-5-6-10/h5-7,10H2,1-4H3
4.3 InChlKey
PNQYAMWGTGWJDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C)CCCN
4.5 lsomeric SMILES
-
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
