3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
7.5658 1.1490 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 -2.0807 0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3150 2.7828 -0.1625 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.9802 1.3535 -0.1064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1670 0.0521 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7529 1.6095 -0.1081 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.2663 -0.7900 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5546 -0.2325 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8262 0.5322 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4599 0.8131 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 -1.8312 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9738 -1.5504 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7229 -1.1252 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 -0.3428 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1199 -0.8591 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3354 -0.8657 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 0.9859 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7544 -1.1702 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 -0.1575 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2957 0.6599 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2338 1.4874 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 -0.6688 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6041 0.2488 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0878 1.8337 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6652 -2.8673 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 -2.4100 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9371 1.0426 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8615 -2.2132 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2318 -0.7350 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2157 -0.8252 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2774 -1.9520 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 1.6595 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5863 -2.2082 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1953 0.9245 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4154 2.5222 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8336 -1.3657 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4813 -0.0900 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6922 -0.5867 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5464 0.8045 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 24 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 19 2 3 0 0 0
16 31 1 0 0 0 0
17 21 1 0 0 0 0
17 32 1 0 0 0 0
18 22 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
4.2 InChl
InChI=1S/C17H16N2O4/c1-12-3-7-14(11-16(12)19(21)22)18-17(20)10-6-13-4-8-15(23-2)9-5-13/h3-11H,1-2H3,(H,18,20)
4.3 InChlKey
DEGJXPWYAZAJST-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)OC)[N+](=O)[O-]
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
