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
1.5221 3.9042 -1.7518 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9521 0.1954 0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5438 2.7099 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 0.6015 0.2519 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 -0.3245 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4074 -1.1913 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5621 -0.3489 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2416 -1.1893 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 0.5677 2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7756 0.1006 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4547 -2.0822 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 -1.2396 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 -0.1587 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0954 -0.2887 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 -2.1062 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 1.8998 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5822 -0.6477 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8527 -2.1568 -1.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 -0.0462 3.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6552 2.2773 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7998 -0.4761 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5733 -1.4582 -3.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 -0.1837 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1728 1.5332 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7011 0.8111 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 0.7584 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 -0.9286 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4258 -2.7650 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4726 -1.2716 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 -0.7230 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 0.8893 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2438 0.2974 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9420 -1.3388 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3704 -2.8007 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4772 -1.7054 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7407 -0.0910 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5270 -3.1908 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 -1.9996 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1112 -2.0777 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9798 -0.2799 3.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1317 0.6496 4.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5537 -0.9738 3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5088 2.2905 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8402 1.5913 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9521 0.5769 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6989 -0.8341 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6877 -1.0447 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 2 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 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
N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide
4.2 InChl
InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3
4.3 InChlKey
HKPHPIREJKHECO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOCN(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
