3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
0.7815 -0.9024 -0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 -1.9142 1.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8248 0.6660 0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 0.2473 -1.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8482 1.6775 -0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 0.3458 0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0763 -3.1045 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1705 -2.8228 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3133 -3.1975 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5296 1.4995 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 0.4306 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 -2.7016 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7027 -1.9554 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 0.4553 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 0.4847 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6263 -2.3775 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7534 0.5342 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7866 0.5636 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4662 0.5884 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 1.0263 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2578 1.3373 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3506 1.2236 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 1.7419 1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6342 1.5146 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 2.0329 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8251 1.9192 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4557 0.6872 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8157 0.4080 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 -4.0479 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 -2.3202 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 -3.6277 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 -1.8915 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0747 -3.3838 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3484 -4.0457 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5763 1.3321 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 2.4483 -0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7931 -3.6402 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 -1.9181 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 2.3527 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8219 0.4065 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8789 0.4663 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4103 -1.4414 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5947 -2.2728 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 -3.1738 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2176 0.5478 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3365 0.6055 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2221 0.9125 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6310 1.8113 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4852 1.4258 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8826 2.3403 2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8249 2.1438 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1708 1.5752 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2750 -0.2408 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5350 0.7511 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 19 1 0 0 0 0
3 27 1 0 0 0 0
4 20 2 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
5 39 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-benzamido-1-(4-methoxyphenyl)ethyl] hexanoate
4.2 InChl
InChI=1S/C22H27NO4/c1-3-4-6-11-21(24)27-20(17-12-14-19(26-2)15-13-17)16-23-22(25)18-9-7-5-8-10-18/h5,7-10,12-15,20H,3-4,6,11,16H2,1-2H3,(H,23,25)
4.3 InChlKey
JRBYHQYMWHSECZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(=O)OC(CNC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)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
