3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 1 0 0 0 0 0999 V2000
-0.6169 -0.5116 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 -2.5375 0.8141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4743 0.8810 -0.4131 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 0.1326 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3741 -0.4529 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8005 1.3992 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 0.5256 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9518 -0.9702 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8428 -0.0593 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1132 1.2063 2.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8975 0.9160 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 -1.3995 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7069 -0.8010 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2002 0.3118 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7583 -1.6261 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 0.5621 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0189 -1.0636 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1211 1.1247 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8635 2.0837 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4055 0.2787 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 0.4413 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6605 -0.7958 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 -1.3434 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7728 1.7744 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4341 2.2003 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 0.8376 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4436 1.4289 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1128 -1.2900 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0981 -1.8417 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8610 -0.9556 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1102 -0.3791 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 0.4798 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9872 2.1556 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1448 0.8780 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6822 1.2311 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9351 1.8084 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8861 0.4469 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6290 -2.6980 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 1.2149 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 -1.7259 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 2.2001 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9524 2.2073 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5515 2.0497 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4317 2.9711 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1854 0.9897 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9028 -0.0368 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9029 -0.5860 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-ethylhexyl 4-(dimethylamino)benzoate
4.2 InChl
InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3
4.3 InChlKey
WYWZRNAHINYAEF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C
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
