3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
5.1078 0.9654 0.3631 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 1.6934 -0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0909 1.2319 1.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7032 3.0052 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6739 3.7320 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6768 2.8789 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 3.7249 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0371 -1.5027 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8845 -0.4423 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 -1.3424 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 0.8863 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 -2.7522 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2649 -0.6188 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0556 -0.9605 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 -1.5705 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1734 -1.0342 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 -0.8062 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5187 -1.4163 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 -2.9350 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8027 -1.8683 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6555 -0.8688 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 3.4264 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 4.8099 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 3.5830 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6664 2.5967 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 3.8388 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 2.1384 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 4.7444 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0529 3.1789 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5864 3.7742 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9319 -3.5955 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9328 0.2053 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4997 -0.7771 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 -1.8678 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 -0.5063 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0769 -1.5957 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3766 -3.9078 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8794 -2.0107 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0899 -1.0690 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1464 -1.5174 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
13 20 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 21 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[4-(bromomethyl)phenyl]benzoate
4.2 InChl
InChI=1S/C18H19BrO2/c1-18(2,3)21-17(20)16-7-5-4-6-15(16)14-10-8-13(12-19)9-11-14/h4-11H,12H2,1-3H3
4.3 InChlKey
YHXCWNQNVMAENQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)C1=CC=CC=C1C2=CC=C(C=C2)CBr
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
