3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-6.0500 0.8252 -0.6979 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.0538 1.0106 0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 -0.0497 -1.7748 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 -1.3411 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -1.0861 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 -0.6715 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 -0.3810 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6314 -1.5965 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 -2.5860 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9877 -0.0684 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3450 0.0662 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6293 0.3134 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 2.2385 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 3.3264 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1013 -1.9919 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3150 -0.3046 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6487 0.2240 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -1.4680 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 0.4014 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -1.2814 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 -2.5125 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6854 -0.7755 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 -1.7030 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1808 -3.4689 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 -2.8059 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8402 -2.4376 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5112 -0.7029 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 0.9784 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5243 1.1315 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9756 -0.5853 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4736 2.1148 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 2.5077 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 4.2813 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 3.4487 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1730 3.0625 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 11 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 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 7-bromo-2,2-dimethylheptanoate
4.2 InChl
InChI=1S/C11H21BrO2/c1-4-14-10(13)11(2,3)8-6-5-7-9-12/h4-9H2,1-3H3
4.3 InChlKey
SYRIIFZUZOIRNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)(C)CCCCCBr
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
