3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
6.9148 -0.5976 -0.0393 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.2438 0.7199 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 -1.3511 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5298 0.0916 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3456 -0.1974 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6218 0.6458 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 0.6866 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 -0.1894 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6593 -0.7395 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5824 1.1977 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6444 -0.7930 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1741 -0.1294 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1773 0.6558 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3452 -0.8417 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3277 -0.8621 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6335 1.2541 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 1.3444 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 1.3320 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 1.3125 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8958 -0.7829 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9002 -0.9054 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3025 -0.1789 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7083 -1.0047 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1161 -1.6876 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4605 1.8256 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4721 1.8621 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5997 0.7931 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 -1.7314 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6892 -1.0785 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2907 -0.2635 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2004 1.3565 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 1.2486 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 6-iodohexanoate
4.2 InChl
InChI=1S/C10H19IO2/c1-10(2,3)13-9(12)7-5-4-6-8-11/h4-8H2,1-3H3
4.3 InChlKey
MNNOXJIFTSBCFQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCCCCI
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
