3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-5.3387 -0.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4812 2.0688 -0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4878 0.0479 0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4433 0.4580 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 0.9659 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 -0.8848 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4952 1.3200 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3482 0.8585 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0614 -0.5031 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 0.2027 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 -1.3256 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7861 0.5341 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 -1.3653 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8043 0.8396 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9001 -1.6924 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6673 -0.5158 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3661 -0.0363 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 2.0456 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 -1.5881 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3123 2.3692 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -1.9571 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9775 1.5944 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9682 -0.8663 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 -2.4111 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5734 1.5631 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2668 -2.7037 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7450 -0.4348 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3165 -0.5797 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4363 0.7594 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2458 0.3582 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 8 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
5 10 2 3 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 14 2 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-1-pyrrol-1-ylprop-2-en-1-one
4.2 InChl
InChI=1S/C14H13NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h2-11H,1H3
4.3 InChlKey
QQFBQCQQOHSTKU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C=CC(=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
