3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 0 0 0 0 0 0999 V2000
-1.8873 0.4446 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1051 -0.0401 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 0.0619 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4729 0.2644 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 0.5833 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6481 -0.2984 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 0.2070 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9833 0.0286 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2046 0.6329 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1963 -0.4879 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 0.1994 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5236 -0.1877 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2126 1.0321 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0752 -1.0341 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4390 0.6312 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3015 -1.4349 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9834 -0.6022 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 0.0277 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9438 1.5352 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0688 0.3997 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0202 -1.1260 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4849 -1.0290 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4957 0.4732 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5839 1.3514 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -0.1484 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5618 1.6753 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 0.1847 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5420 -1.3854 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 0.1211 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 0.6416 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 -0.8818 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0731 1.1155 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9934 -0.4026 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2004 1.7242 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1038 0.2289 -1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2019 -0.0431 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1061 -1.5725 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5687 -0.6510 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3535 -0.5779 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6659 0.8911 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7975 1.9944 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5524 -1.6924 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9697 1.2792 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7254 -2.3956 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9381 -0.9144 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 4 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
undecylbenzene
4.2 InChl
InChI=1S/C17H28/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h10,12-13,15-16H,2-9,11,14H2,1H3
4.3 InChlKey
XBEADGFTLHRJRB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC1=CC=CC=C1
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
