3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
2.9384 -0.2425 0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4950 -2.6392 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 -1.0103 0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 1.6961 -0.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9388 -0.0812 -0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3823 3.7016 -0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1728 -2.0457 -0.7716 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8110 1.1175 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 2.0047 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0337 1.4544 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 1.2563 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -2.8526 -1.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2665 -3.5842 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 -0.7300 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 -3.1934 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 -2.1492 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4147 0.0040 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6067 1.1971 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 2.8053 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 3.2914 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8942 3.0574 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 1.9596 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 1.7380 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 2.4888 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0980 0.7886 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 1.3075 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6084 1.2610 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 2.2030 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4417 0.4422 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 -2.1944 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9078 -3.5644 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3800 -4.1755 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7607 -4.2619 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3211 -3.4801 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5388 -4.0783 1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 -2.4727 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 -2.5599 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8807 -1.8459 2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8292 0.3036 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3887 -0.3769 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 0.8885 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 1.9794 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9989 3.6061 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9973 2.5093 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4852 2.4857 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 4.1397 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 4.0315 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 14 2 0 0 0 0
6 20 1 0 0 0 0
6 47 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 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
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 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
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]carbamate
4.2 InChl
InChI=1S/C13H27NO6/c1-13(2,3)20-12(16)14-4-6-17-8-10-19-11-9-18-7-5-15/h15H,4-11H2,1-3H3,(H,14,16)
4.3 InChlKey
XKKDQIAPTPFIGW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCOCCOCCOCCO
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
