3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
2.9996 1.6426 -1.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5885 1.8930 0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5023 -0.4850 1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6282 0.9156 -0.2792 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 3.2931 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 2.0767 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8626 3.0263 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 3.6788 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5469 -4.0375 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -3.6129 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 -1.2795 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 0.6621 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7882 0.8051 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 -0.2725 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9745 -0.3779 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4144 -2.8840 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 -2.4073 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4862 -2.5210 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 -1.1466 1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -0.0841 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 -1.3045 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 2.4193 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7003 4.1324 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 1.8445 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1284 2.2953 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 2.2355 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 2.7281 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 3.9309 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5072 2.9225 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0305 3.8301 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 4.6181 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 0.9718 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 -4.8321 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5811 -4.4644 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9394 -3.2983 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 -4.4760 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 -0.4366 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5693 -2.4710 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -2.8726 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6071 -2.7700 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9559 -1.8606 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5563 0.0318 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7045 -1.0499 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9016 2.4454 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7300 3.4430 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 32 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 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 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 10 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 18 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,6E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hepta-2,6-dienamide
4.2 InChl
InChI=1S/C18H23NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,19,20)/b7-5+,8-6+
4.3 InChlKey
MRUXVACSRPRMSN-KQQUZDAGSA-N
4.4 Canonical SMILES
CC(C)CNC(=O)C=CCCC=CC1=CC2=C(C=C1)OCO2
4.5 lsomeric SMILES
CC(C)CNC(=O)/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2
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