3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
-1.9956 2.4848 -0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9334 2.8143 1.4093 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 0.9866 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 0.0585 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0687 0.2306 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 -1.1022 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9813 -0.5611 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9464 1.7248 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5127 -1.9942 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 -1.3566 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4755 2.0136 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1827 -3.1224 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9518 -2.1767 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8444 0.6538 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4825 -0.3539 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 0.9520 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 -0.4514 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 -1.7140 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 -0.7131 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4644 0.1180 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -1.2683 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 2.4167 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 1.0259 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2823 -1.3961 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 -2.4203 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 -2.0318 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6921 -0.6660 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4390 -3.7588 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8574 -2.7286 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7696 -3.7477 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3611 -2.9067 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4717 -1.5315 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7044 -2.7202 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5932 3.2291 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 34 1 0 0 0 0
2 11 3 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 11 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 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 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
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 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-butyl-2-(hydroxymethyl)hexanenitrile
4.2 InChl
InChI=1S/C11H21NO/c1-3-5-7-11(9-12,10-13)8-6-4-2/h13H,3-8,10H2,1-2H3
4.3 InChlKey
DIXNGGUDUAVOMB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CCCC)(CO)C#N
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
