3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 47 0 0 0 0 0 0 0999 V2000
-1.5737 4.1639 0.6863 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 -0.4528 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 2.6369 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2924 0.4536 -0.3768 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 -0.3742 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5071 -0.9658 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -0.6074 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9675 -0.1149 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 -0.7354 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 0.0124 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 0.1356 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -1.7903 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 -1.4318 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 1.8709 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5644 -2.0232 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 -0.4434 3.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 -0.8673 -3.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4589 -0.2446 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 2.4003 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6647 -0.8960 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9236 -0.7264 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 -1.1889 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 0.3661 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1428 0.1300 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 -1.6090 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2575 0.1895 -2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 1.0057 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3433 1.2008 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9822 -0.3208 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7113 -2.2864 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2024 -1.6254 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4099 -2.6700 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3519 -0.1300 4.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 -1.3244 4.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 0.3618 3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4568 -1.0597 -3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4363 -0.3830 -4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9750 -1.8368 -3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6341 0.8308 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 -0.6882 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 1.9669 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 2.1828 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4655 -1.9625 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8158 -0.4654 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7738 -1.2033 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8069 -1.1852 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1622 0.3329 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 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 16 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 17 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide
4.2 InChl
InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3
4.3 InChlKey
YLPGTOIOYRQOHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOCCN(C1=C(C=CC=C1CC)CC)C(=O)CCl
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
