3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 0 0 0 0 0 0999 V2000
-1.9491 -0.2147 0.7368 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 -0.0702 -1.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2844 -0.8862 -0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -0.7145 0.7987 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1219 0.1971 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3999 -0.8174 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 0.2320 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8741 1.5874 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 -0.9116 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4261 0.3559 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 -0.3101 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8592 0.1744 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7570 1.3777 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2924 -1.8433 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4241 -0.7023 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7550 -0.7216 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 0.9230 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4260 -0.7537 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 0.5410 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2324 1.6023 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8201 2.0448 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4126 2.2476 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 -1.2640 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0319 -1.7101 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9711 1.1517 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 0.6974 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 -0.8747 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 1.6553 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7503 1.1410 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 2.2086 -0.4981 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 12 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 13 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-(3-oxobutyl)carbamate
4.2 InChl
InChI=1S/C9H17NO3/c1-7(11)5-6-10-8(12)13-9(2,3)4/h5-6H2,1-4H3,(H,10,12)
4.3 InChlKey
KMENCUFZHDXKNM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)CCNC(=O)OC(C)(C)C
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
