3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
1.6558 2.6773 0.6303 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 2.4644 -0.8913 Br 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -3.3040 -0.4800 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.9684 -0.5632 -1.4693 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.5433 -0.1530 0.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -0.0792 2.5514 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8927 -0.1538 -0.1898 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3054 -0.3424 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7610 1.0598 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3936 -0.5384 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8628 -0.1197 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7933 -0.7076 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 2.4132 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8819 -0.8768 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 -0.1275 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 -0.1661 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 0.9833 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3408 -1.4242 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7152 0.8745 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5803 -1.5330 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2674 -0.3836 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -1.0389 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3031 -1.2236 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5630 0.5115 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7446 1.0800 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4219 0.9320 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1507 -1.4153 -1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4197 0.3252 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0001 -1.0017 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9948 0.7726 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8016 -1.5803 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0324 0.1653 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 2.6286 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0592 2.4727 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9257 3.2056 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9292 -0.0033 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6952 -1.7617 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8580 -0.9952 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 -2.3151 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
4 21 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethylhexyl 2,3,4,5-tetrabromobenzoate
4.2 InChl
InChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3
4.3 InChlKey
HVDXCGSGEQKWGB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)COC(=O)C1=CC(=C(C(=C1Br)Br)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
