3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 0 0 0 0 0 0999 V2000
-2.0378 3.0026 0.0934 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0191 -2.1719 -1.3142 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.1586 -1.6574 0.9459 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.0314 0.9038 -0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8039 0.6729 1.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7291 -0.2640 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4560 1.2359 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0472 -0.6558 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1599 1.6636 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3458 -2.1355 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9294 1.0126 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2161 0.3120 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 1.1182 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3485 -1.0584 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3968 0.5272 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -1.6493 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5558 -0.8565 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9155 -0.8473 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7659 -0.5239 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4116 1.4950 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2878 1.8037 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8699 -0.0699 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0044 -0.4250 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 2.7484 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 1.4083 -1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2915 -2.3940 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4284 -2.3914 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 -2.7520 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1967 1.1438 0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6576 -2.7285 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 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
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2,4,6-tribromophenyl) hexanoate
4.2 InChl
InChI=1S/C12H13Br3O2/c1-2-3-4-5-11(16)17-12-9(14)6-8(13)7-10(12)15/h6-7H,2-5H2,1H3
4.3 InChlKey
WKADNUIXFNFRSW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(=O)OC1=C(C=C(C=C1Br)Br)Br
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
