3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
-1.9498 3.1801 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6651 0.1001 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3795 -1.4129 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5667 0.9544 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 1.6315 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5362 1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 -0.7011 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9806 -0.3937 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2740 0.3532 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 1.1199 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9047 1.7040 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8677 -2.0802 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6067 2.9765 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6746 0.8698 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6753 0.8721 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6307 0.1274 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 -2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9785 0.3742 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9791 0.3764 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9090 -3.2356 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9833 -0.3865 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1743 -1.1884 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0644 0.4948 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2058 -1.7634 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3683 -0.0010 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5096 -2.2591 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5908 -1.3779 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2253 -1.1740 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6331 2.5057 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 3.8738 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 1.0563 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1822 1.0604 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6021 -3.2902 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 0.1855 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4731 0.1896 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4303 -4.1995 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2735 -3.2127 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 -3.2144 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9087 1.5711 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3743 -2.4643 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2102 0.6851 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6830 -3.3313 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6060 -1.7640 0.0036 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 22 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 10 1 0 0 0 0
5 13 2 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 28 1 0 0 0 0
9 11 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
12 20 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C24H16O3/c1-15-11-24(25)27-23-13-22-20(12-19(15)23)21(14-26-22)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-14H,1H3
4.3 InChlKey
OWGYTXKYJAOUCB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=CC3=C(C=C12)C(=CO3)C4=CC=C(C=C4)C5=CC=CC=C5
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
