3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-1.3530 -1.6042 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 1.2159 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7768 0.3692 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 0.6444 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 -0.4494 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7740 -0.3336 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8058 0.1066 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9529 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2614 0.9768 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 -1.2593 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4351 2.1006 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 -1.4641 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0788 0.8534 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8028 3.1757 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6234 -2.3738 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0160 -1.1953 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 -2.8801 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5665 0.1726 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 3.0922 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9435 0.1816 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1588 1.4853 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1574 1.4866 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 3.2007 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2004 4.0906 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 3.2023 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 -2.3285 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 -3.3427 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2615 -2.3316 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 -1.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -3.5998 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6097 -3.0853 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6094 -3.0849 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 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 5 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 15 1 0 0 0 0
11 19 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 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 18 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3,4,9-tetramethylfuro[2,3-f]chromen-7-one
4.2 InChl
InChI=1S/C15H14O3/c1-7-5-11-14(8(2)6-12(16)18-11)15-13(7)9(3)10(4)17-15/h5-6H,1-4H3
4.3 InChlKey
CQDXLVWXVIBMET-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=CC(=O)O2)C)C3=C1C(=C(O3)C)C
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
