3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
-1.3214 4.0931 0.2118 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7733 2.2560 -0.7501 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0365 0.1592 -0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8973 -0.6920 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 -0.5132 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0097 -1.1903 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 -0.6259 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 -2.0751 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 -1.3016 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0559 1.5671 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 -2.5073 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 -1.3457 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2688 2.1757 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 -1.5408 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3395 -0.1531 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8623 -1.5041 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4702 0.0532 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5739 -1.7550 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5319 -0.3386 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0937 -1.1879 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 0.3760 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4448 -1.5298 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5182 -2.9630 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8563 -0.7576 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3139 -2.3221 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7644 -3.0791 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8610 -3.1401 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6946 -1.6400 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 -1.9069 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6253 -1.8339 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0886 -0.3363 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 1.7748 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2199 2.0458 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 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 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-bromo-N,N-dibutylacetamide
4.2 InChl
InChI=1S/C10H20BrNO/c1-3-5-7-12(8-6-4-2)10(13)9-11/h3-9H2,1-2H3
4.3 InChlKey
UQISDSAIAARTPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCN(CCCC)C(=O)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
