3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-6.0918 -2.0239 -0.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2328 0.6204 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 2.1088 0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 -0.0939 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1469 -0.6879 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7326 -0.2166 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3251 -1.8484 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6099 -1.2175 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2028 0.3933 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 -1.1015 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4290 1.1085 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3902 -0.6612 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1060 1.5490 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1048 0.6580 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7072 1.1230 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3283 -0.8880 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8814 0.3930 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4513 -1.7758 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9622 -0.5253 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1119 0.0662 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 -1.0509 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0497 1.5084 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6645 1.3434 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6354 0.3186 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7413 0.9005 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3696 -2.1768 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7240 -2.7252 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0206 -1.5297 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0172 -2.0784 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6582 -1.5372 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5126 -0.4380 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2156 -0.0276 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0104 0.7851 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2107 1.2319 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9224 -2.1373 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1813 1.8376 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6333 -1.3787 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8844 2.5839 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 2.2006 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5076 -1.6874 1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0424 -2.6455 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8667 -0.5969 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0175 -0.3630 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5176 -2.0495 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4731 2.5068 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 2.2538 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7117 -0.7577 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4091 -1.0584 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 25 2 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
4 48 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 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 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
15 24 2 0 0 0 0
15 39 1 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
4.2 InChl
InChI=1S/C21H23NO3/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(23)22-17-9-10-18-19(14-17)25-13-12-24-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)/b11-6+
4.3 InChlKey
GZTFUVZVLYUPRG-IZZDOVSWSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C=CC(=O)NC2=CC3=C(C=C2)OCCO3
4.5 lsomeric SMILES
CC(C)(C)C1=CC=C(C=C1)/C=C/C(=O)NC2=CC3=C(C=C2)OCCO3
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
