3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-2.3790 1.4021 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9068 -1.7283 0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1758 2.7555 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0076 -0.3993 -0.6575 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8467 0.2572 0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6796 -0.9825 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1177 -0.6621 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4234 0.0806 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5912 0.5837 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 0.1985 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7104 1.6732 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0310 0.0418 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3595 -0.6417 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 0.5805 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 -0.7905 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 0.4318 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6982 -0.2537 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9186 -2.7209 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9749 0.1742 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8980 0.4913 1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3477 -1.8075 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 -1.2936 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 -0.1196 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6373 0.8121 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4229 0.4338 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 -1.0947 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 1.1182 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9662 -1.3298 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0745 0.8734 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1285 -2.2968 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7206 -3.4281 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9803 -3.2851 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9462 -0.2932 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8752 1.2636 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9620 -0.0366 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 11 2 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
8 10 2 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 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 17 2 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 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
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C15H16O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-8,10,13H,9H2,1-2H3/b8-5+
4.3 InChlKey
AYXCIWVJOBQVFH-VMPITWQZSA-N
4.4 Canonical SMILES
COC1=CC(=O)OC(C1)C=CC2=CC=C(C=C2)OC
4.5 lsomeric SMILES
COC1=CC(=O)OC(C1)/C=C/C2=CC=C(C=C2)OC
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
