3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-6.9908 -0.4405 0.5079 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 0.8598 -0.6667 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7023 -2.6912 0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0029 1.7499 0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9068 -1.8060 -1.2444 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1757 0.8019 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8396 -0.4234 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9296 0.7278 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 1.4799 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 -0.4604 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 0.8746 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 1.9901 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2658 1.9530 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 0.6897 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 -0.2386 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3242 1.4318 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 -1.6755 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8760 -0.8017 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 0.8687 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8761 -0.2481 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 -0.6646 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 -3.9772 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 1.3527 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 2.5575 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 -1.4197 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 2.9526 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7979 2.8930 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8270 -0.6799 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 2.3002 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0906 -1.6719 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3791 1.2992 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8696 -0.6869 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9534 -1.2102 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7288 -1.2434 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -3.9268 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0763 -4.3304 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 -4.6757 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 14 2 0 0 0 0
5 17 2 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 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
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 5-(2-bromoacetyl)-2-phenylmethoxybenzoate
4.2 InChl
InChI=1S/C17H15BrO4/c1-21-17(20)14-9-13(15(19)10-18)7-8-16(14)22-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
4.3 InChlKey
AKWQRVIQUREMOK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=C(C=CC(=C1)C(=O)CBr)OCC2=CC=CC=C2
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
