3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 28 0 0 0 0 0 0 0999 V2000
0.0007 -1.4567 0.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -1.5141 -1.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 0.6190 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 1.1363 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2672 1.1358 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5541 0.7133 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5546 0.7125 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -0.8998 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 1.2210 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7874 1.2197 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 -2.8871 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 0.9969 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 2.2320 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2937 0.7759 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2305 2.2314 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 0.7753 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5550 1.1032 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6170 -0.3782 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5557 1.1025 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6172 -0.3791 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7841 2.3140 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 0.9127 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8320 0.8195 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 0.8179 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 0.9111 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7852 2.3126 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8985 -3.2786 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0023 -3.2004 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 -3.2774 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 8 2 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 12 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-propylpentanoate
4.2 InChl
InChI=1S/C9H18O2/c1-4-6-8(7-5-2)9(10)11-3/h8H,4-7H2,1-3H3
4.3 InChlKey
WPRYUWYMOZQHIY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(CCC)C(=O)OC
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
