3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
2.5964 2.0451 0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3066 -0.8068 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4534 -0.0432 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0722 1.3075 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 0.2335 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 0.7442 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3746 0.8487 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 0.5589 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1763 0.4082 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3401 0.0380 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 -0.1125 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0482 -0.2977 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7859 0.3262 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 -1.4176 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5692 -0.8006 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6997 -1.9037 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9735 -1.1283 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0918 2.0178 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0015 1.9090 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 -0.3461 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 -0.4412 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5073 0.8149 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7316 0.5464 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7880 -0.1046 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9592 -0.3524 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0694 1.3648 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4737 -1.9524 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6499 -0.8189 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9757 -2.9438 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9612 -1.5196 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1375 -0.2375 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 -1.9211 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 2 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-1-pyrrol-1-ylpropan-1-one
4.2 InChl
InChI=1S/C14H15NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h2-5,7-8,10-11H,6,9H2,1H3
4.3 InChlKey
DLHIPWLSQXISAB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCC(=O)N2C=CC=C2
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
