3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-3.7924 -0.4511 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0496 0.5999 -1.0717 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 -0.3478 -1.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 2.9414 -0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 -1.8705 -0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9910 -4.1567 -0.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7729 0.7299 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4615 0.7420 -1.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1853 0.6127 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8478 1.9402 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0090 0.7070 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1754 0.5205 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9791 -0.5242 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 1.6509 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 -0.7024 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1507 1.6151 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0487 -0.8017 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7431 0.3633 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9485 -1.7882 2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 2.9714 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 -2.1233 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4803 3.7327 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9294 -3.2183 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 -3.1429 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4080 1.6563 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 -0.3263 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0984 1.4498 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 2.8538 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8585 2.1329 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 1.8182 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1610 -0.2808 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8997 1.4349 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9346 0.9786 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0724 0.3077 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8770 -0.5885 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6488 -0.3027 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7208 0.3096 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8669 -2.6715 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0748 -1.7939 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8515 -1.8793 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4273 3.3468 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5821 -2.2043 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 4.7961 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3430 -4.2051 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 36 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(3-ethoxy-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C18H20O6/c1-4-23-18(2,3)13(19)10-22-17-15-12(7-8-21-15)9-11-5-6-14(20)24-16(11)17/h5-9,13,19H,4,10H2,1-3H3
4.3 InChlKey
ZQAHVKVXUSYIBF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(C)(C)C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)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
