3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
-7.4856 0.5608 -0.1495 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 -2.4549 -0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5468 2.1394 -0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1814 -1.3743 1.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 1.2832 1.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 -0.0187 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3245 -0.0585 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1687 0.0915 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7265 -0.0926 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2826 0.1727 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6550 0.3164 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 -1.3558 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0131 1.1715 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7519 0.4369 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9291 -3.7183 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8354 3.3836 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 -4.8255 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 4.3427 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7624 -0.9214 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6577 0.8397 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2462 0.8306 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 -0.9280 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 0.9842 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3355 -0.7757 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4862 -0.1456 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2667 -0.7275 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1032 1.0297 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 -0.5513 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6611 1.2001 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7955 -0.4402 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6420 1.3390 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -3.8157 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9406 -3.7794 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5567 3.2173 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9121 3.8013 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8491 -5.8077 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7234 -4.7659 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 -4.7308 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6503 5.3068 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 3.9305 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7145 4.5047 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 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 12 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2-(6-bromohexyl)propanedioate
4.2 InChl
InChI=1S/C13H23BrO4/c1-3-17-12(15)11(13(16)18-4-2)9-7-5-6-8-10-14/h11H,3-10H2,1-2H3
4.3 InChlKey
UEOSPPIPGYKPTO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCCCCCBr)C(=O)OCC
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
