3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-5.3478 -0.8238 0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3172 1.9439 -0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 1.7932 -1.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9856 -0.2656 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0821 2.0312 0.9753 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5996 -0.4044 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3249 0.1939 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6232 0.6939 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2013 -1.4709 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0346 -0.4393 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3703 0.3401 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6708 0.8467 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0798 -1.3397 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3342 1.2377 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7431 -0.9486 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0236 0.7476 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 -0.0643 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7029 -0.8819 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2439 -1.0490 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3395 -0.9400 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4198 -0.6688 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 1.3270 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7238 -0.7817 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8042 -0.5104 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4561 -0.5669 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3418 -0.8950 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9707 0.9710 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5429 0.6519 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5274 0.2761 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2161 1.4391 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9153 1.2098 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1134 -1.8895 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4585 -1.0525 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5016 -2.2981 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 1.5655 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3678 -2.3418 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 2.2426 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -1.6688 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 -1.2221 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -2.0750 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7805 -1.1069 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 -0.6230 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2316 -0.8256 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3746 -0.3430 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5340 -0.4436 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9160 1.6352 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4355 2.9818 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 16 2 0 0 0 0
3 22 2 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 22 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
17 19 2 3 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-amino-3-oxo-1-phenylprop-1-en-2-yl)-4-(2-methylpropoxy)benzamide
4.2 InChl
InChI=1S/C20H22N2O3/c1-14(2)13-25-17-10-8-16(9-11-17)20(24)22-18(19(21)23)12-15-6-4-3-5-7-15/h3-12,14H,13H2,1-2H3,(H2,21,23)(H,22,24)
4.3 InChlKey
SBQCNQZATJJQHH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)COC1=CC=C(C=C1)C(=O)NC(=CC2=CC=CC=C2)C(=O)N
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
