3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.2218 -0.9905 -0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6510 0.9198 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 2.3580 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9891 0.1934 -0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 0.0237 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5901 -1.0808 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3638 0.2534 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8387 0.2376 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7976 1.3462 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8032 -0.1275 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3222 1.3898 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1504 -2.3461 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3609 -1.3944 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5314 1.3536 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5481 -0.8935 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5365 -2.5013 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9248 1.3386 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 -0.9084 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6298 0.2076 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1050 1.6157 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6469 -0.9951 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1383 2.3587 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5160 -3.2132 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 -1.5288 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0186 2.2454 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -1.7735 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9749 -3.4855 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4558 2.2090 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4261 -1.8182 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5879 2.5419 -0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2757 1.8668 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8399 1.0064 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4682 -1.1860 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3832 -1.8543 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7229 -0.8313 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 9 2 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
10 13 2 0 0 0 0
11 22 1 0 0 0 0
12 16 2 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C17H14O4/c1-19-12-8-6-11(7-9-12)16-10-13(18)17-14(20-2)4-3-5-15(17)21-16/h3-10H,1-2H3
4.3 InChlKey
LUCPCQIWHDVLMX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC=C3OC
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
