3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
2.2790 1.9211 -0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 3.9055 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 -0.4055 0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5433 0.8188 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2075 -1.1658 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5182 0.4942 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2041 -1.5552 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6973 -0.3308 -0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 -0.0817 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0595 0.6182 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 -0.1622 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 1.9528 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2820 0.5167 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2852 -1.5592 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4087 -2.2396 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2114 2.6833 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4094 -0.1480 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -1.5348 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 -3.7278 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7370 1.3496 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0196 1.5076 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 -0.5872 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 -2.0865 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 -0.0614 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8848 1.4227 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0562 -2.0806 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7278 -2.2540 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3203 0.2853 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3266 -0.6401 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5765 0.5720 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 -0.9706 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 2.5678 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4767 -2.1506 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 0.4054 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3443 -2.0551 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9122 -4.1784 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 -4.0892 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0473 -4.0781 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methyl-4-(piperidin-1-ylmethyl)chromen-2-one
4.2 InChl
InChI=1S/C16H19NO2/c1-12-5-6-15-14(9-12)13(10-16(18)19-15)11-17-7-3-2-4-8-17/h5-6,9-10H,2-4,7-8,11H2,1H3
4.3 InChlKey
PEECVRVLAKJKOM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)OC(=O)C=C2CN3CCCCC3
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
