3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
0.5956 2.8716 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 0.8361 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 -0.1919 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4009 0.6215 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 -0.5255 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 1.8308 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7803 0.9594 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3419 -0.5772 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3703 0.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 1.9404 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5954 -1.7291 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9445 0.1248 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 2.3335 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 -1.5903 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9616 -3.0902 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5143 -0.2830 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5141 -0.2838 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -0.2808 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6482 -1.0953 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6479 -1.0963 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2149 -1.5021 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 -1.5238 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 2.9008 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6539 3.0483 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5802 -2.4589 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -3.8901 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3410 -3.2297 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3407 -3.2311 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0849 0.0240 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 0.0225 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0896 -1.4116 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0893 -1.4133 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 -2.1347 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 6 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
10 23 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 24 1 0 0 0 0
14 18 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-3-phenylfuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C18H12O3/c1-11-7-18(19)21-17-9-16-14(8-13(11)17)15(10-20-16)12-5-3-2-4-6-12/h2-10H,1H3
4.3 InChlKey
QBOFGIJNZZENAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=CC3=C(C=C12)C(=CO3)C4=CC=CC=C4
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
