3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-2.9306 -2.9739 -0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3267 -2.8673 0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4170 -3.0419 -0.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1501 4.3552 0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 3.3143 -0.3053 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2755 1.5494 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6442 2.1101 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1157 0.3215 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 3.3306 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4638 0.4678 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5246 -0.9307 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 4.5711 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 0.6636 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3884 -1.6933 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7566 -1.6326 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 -0.5533 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1814 2.0004 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2408 -0.6671 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3017 -2.0657 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4959 1.9108 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6598 -1.9339 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6657 0.7414 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4262 -0.4284 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1640 -3.7124 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7986 -2.8358 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 1.3154 1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 2.3166 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0219 1.3513 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 2.3603 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9238 1.4508 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 -1.0427 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3980 4.5488 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0092 4.6868 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 5.4291 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5427 -0.6533 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5945 1.1487 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2885 -0.4929 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8432 -3.0497 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0596 2.7991 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1723 1.7018 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5042 -0.3849 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1059 -4.3555 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 -4.3451 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2475 -3.8228 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9345 -2.2754 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3225 -2.3730 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 24 1 0 0 0 0
2 15 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 9 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 19 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 23 1 0 0 0 0
16 35 1 0 0 0 0
17 20 2 3 0 0 0
17 36 1 0 0 0 0
18 21 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide
4.2 InChl
InChI=1S/C20H21NO4/c1-21(12-11-15-3-7-17(23-2)8-4-15)20(22)10-6-16-5-9-18-19(13-16)25-14-24-18/h3-10,13H,11-12,14H2,1-2H3
4.3 InChlKey
WPQYOFRBHAFNOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCC1=CC=C(C=C1)OC)C(=O)C=CC2=CC3=C(C=C2)OCO3
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
