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
5.4361 1.1421 0.1717 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.8528 0.8284 0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 -0.4024 -1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8673 -1.3447 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4719 -0.7874 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4777 -0.3539 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 -2.5780 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 -1.7732 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7926 0.1121 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6192 -0.2749 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8005 0.5037 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5581 1.8958 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7332 3.0324 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 0.0681 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9423 -1.5551 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6952 -1.1882 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0539 0.4556 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 -2.3203 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5737 -3.0501 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0224 -3.3301 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3039 -2.5987 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7442 -2.1027 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9221 -0.9483 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 0.9634 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 -0.6884 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4350 1.3205 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0817 -0.3448 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9853 2.2425 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 1.5381 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2698 3.8679 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2885 2.6961 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7601 3.3884 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 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
ethyl 6-bromo-2,2-dimethylhexanoate
4.2 InChl
InChI=1S/C10H19BrO2/c1-4-13-9(12)10(2,3)7-5-6-8-11/h4-8H2,1-3H3
4.3 InChlKey
CSQGAUJUODHNIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)(C)CCCCBr
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
