3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
6.4885 1.1862 -0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0353 -2.4128 0.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8006 1.9136 -0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 -0.6635 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8822 0.6974 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 -0.5489 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 -1.2717 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 1.4098 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1472 1.3055 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8940 -1.3760 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 0.7894 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2695 0.5823 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1431 -0.7559 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9359 -1.1940 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1617 -0.3582 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -0.9167 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6368 -0.1836 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7761 -0.8616 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5932 0.3894 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 1.1813 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9463 -0.1427 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9064 1.2307 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3867 -2.3174 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 2.4546 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2632 2.3513 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8177 -2.4231 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3459 1.3792 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9721 -1.3756 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0220 0.6870 -0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4960 -1.9803 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7804 -1.9396 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 1.7791 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4816 1.0290 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4722 0.0520 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7782 -0.4419 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8606 -0.6415 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7923 1.8371 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 14 2 0 0 0 0
3 20 1 0 0 0 0
3 22 2 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 24 1 0 0 0 0
9 12 2 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(6-methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
4.2 InChl
InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
4.3 InChlKey
MPDPEUALCUWORP-RUDMXATFSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C=C(C=C2)C(=O)C=CC3=CN=CC=C3
4.5 lsomeric SMILES
COC1=CC2=C(C=C1)C=C(C=C2)C(=O)/C=C/C3=CN=CC=C3
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
