3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-4.3013 -0.9028 0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5485 1.1236 -1.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2360 1.3883 0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2641 -3.4051 -0.5434 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 -2.0077 -0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6760 -1.0364 1.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5192 0.9760 -0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4865 0.4356 0.6256 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7321 1.0441 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2223 1.2597 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 0.1549 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9394 -1.0390 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8714 0.1866 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9548 0.1592 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9823 2.4578 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1916 -1.0114 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2897 -2.2346 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 -2.2192 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2809 -0.9882 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 0.3364 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1363 1.3928 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3988 0.4920 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2102 -0.1970 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9719 1.3439 -1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5949 -0.0340 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3565 1.5068 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1680 0.8178 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6201 0.3295 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9757 1.9177 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2774 1.8443 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8452 -0.8227 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1337 0.0132 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8550 0.6053 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1786 3.1460 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0830 2.4653 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8993 2.8773 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8476 -3.1565 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3459 1.5257 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 2.4019 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 -3.2861 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 1.8858 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2292 -0.5706 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7974 2.1705 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3936 -1.4219 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9235 0.4260 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 38 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 19 2 0 0 0 0
6 23 1 0 0 0 0
6 44 1 0 0 0 0
7 27 1 0 0 0 0
7 45 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 17 1 0 0 0 0
13 16 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-3-(2,4-dihydroxyphenyl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C20H18O7/c1-20(2,25)16-6-11-15(27-16)7-14(23)17-18(24)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-23,25H,6H2,1-2H3/t16-/m0/s1
4.3 InChlKey
UQLCEZCBCSBXKA-INIZCTEOSA-N
4.4 Canonical SMILES
CC(C)([C@@H]1CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=C(C=C(C=C4)O)O)O)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
