3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-2.0993 -0.4319 -1.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8304 3.2320 0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 -3.3852 1.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3255 0.5847 -0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 -1.7186 0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7453 2.1291 0.3358 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2412 0.4899 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1327 -1.2936 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3763 1.4493 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 -2.3892 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4879 -0.8822 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9402 0.9703 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 -1.7739 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8860 0.0785 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2545 -1.7321 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0330 -2.2229 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4446 -3.7199 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4237 -2.4058 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0322 0.4843 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 -4.3934 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6035 -3.7364 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4350 0.4670 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 1.4252 -1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9127 2.3311 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3753 1.3903 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5099 2.3486 -1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6989 1.6283 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6746 2.8212 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0011 3.5419 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8971 2.5172 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7810 2.1962 -2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0883 2.2131 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2541 0.9333 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4969 -1.2700 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7355 2.0368 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6493 -2.8385 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 0.4983 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 -0.7662 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7321 -4.2977 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 -1.9131 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2672 2.9993 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7556 -5.4293 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 -4.2616 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 -0.2392 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2594 1.4429 -2.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6381 1.3631 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9253 3.0789 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 3.0741 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8819 1.7442 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6712 3.2579 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4873 3.3096 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8538 4.6266 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3162 3.4295 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3811 1.2940 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9196 2.8497 -3.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 16 2 0 0 0 0
4 27 2 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 38 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 41 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 31 2 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-ethoxyphenoxy)phenyl]-4-[(prop-2-enoylamino)methyl]benzamide
4.2 InChl
InChI=1S/C25H24N2O4/c1-3-24(28)26-17-18-9-11-19(12-10-18)25(29)27-22-7-5-6-8-23(22)31-21-15-13-20(14-16-21)30-4-2/h3,5-16H,1,4,17H2,2H3,(H,26,28)(H,27,29)
4.3 InChlKey
DKOWGKKELPCHEG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)OC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)CNC(=O)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
