3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
0.8605 1.2204 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 -1.8685 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 0.8297 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0090 -3.3151 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6142 1.0642 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4464 -1.0024 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0894 0.2605 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 -0.8259 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4892 0.5739 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0569 0.5568 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 -0.5393 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 -2.1607 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 -1.6672 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3141 1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0304 1.8558 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7275 -0.3950 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 0.3007 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2560 -1.0868 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2631 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 2.0107 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7776 2.2514 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4179 -0.1143 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8745 -2.7479 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3668 2.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3949 2.7367 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 -1.3011 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1301 -1.7340 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8450 3.0114 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3505 2.6871 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3507 2.6870 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8446 2.4978 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2662 -0.7054 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4643 0.2082 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2657 -0.7052 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 12 2 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
13 18 2 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
14 24 1 0 0 0 0
15 20 2 0 0 0 0
15 25 1 0 0 0 0
16 19 2 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one
4.2 InChl
InChI=1S/C17H12O5/c1-19-9-3-5-11-13(7-9)21-16-12-6-4-10(20-2)8-14(12)22-17(18)15(11)16/h3-8H,1-2H3
4.3 InChlKey
PXHLPCBBXPHBHP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC)OC3=O
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
