3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 34 0 0 0 0 0 0 0999 V2000
0.5495 1.2173 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 -1.8834 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3652 0.8480 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2998 -3.3220 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9243 1.0337 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 -1.0073 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 0.2531 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 -0.8246 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7973 0.5606 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 0.5589 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 -0.5564 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 -2.1694 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 -1.6610 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 1.1668 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 1.8399 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1103 0.3132 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 -1.0750 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0313 -0.4182 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 1.9888 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 0.8668 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4618 2.2701 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 -2.7420 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 2.2474 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 2.7235 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 -1.7183 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 -1.2911 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1567 2.9908 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1245 1.9856 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 2.7039 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0335 2.7039 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5275 2.5215 0.0021 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 16 1 0 0 0 0
3 21 1 0 0 0 0
4 12 2 0 0 0 0
5 20 1 0 0 0 0
5 28 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 18 1 0 0 0 0
13 17 2 0 0 0 0
13 22 1 0 0 0 0
14 16 2 0 0 0 0
14 23 1 0 0 0 0
15 19 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 27 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
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one
4.2 InChl
InChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3
4.3 InChlKey
HHEZPZWGHDOWCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 回回豆 |
Gram Chickpea |
Cicer arietinum |
| 降香 |
Odoriferous Rosewood |
Lignum Dalbergiae odoriferae Rosewood |
7. 相关靶点
8. 相关疾病
