3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
5.0393 -0.7832 2.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9606 -0.1319 -1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 1.4041 -1.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7506 -3.1227 -0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9477 -0.8759 0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8922 0.2769 1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0207 -0.9905 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0512 0.0481 -0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4557 1.5101 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5033 2.5486 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4548 -0.8571 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5220 -2.4211 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 2.4499 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 2.3126 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 2.5495 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4455 2.2393 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 0.2729 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 -0.9306 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 0.2880 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 -2.0634 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6109 -0.8797 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 -2.0928 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3310 -1.3394 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8425 1.4998 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4201 -2.6740 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1033 1.4906 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 0.2715 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 -0.1130 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 1.6840 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4425 1.7041 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 2.4663 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8792 3.5520 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9051 0.0951 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0953 -1.6343 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5018 -0.9456 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4932 -2.5429 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1275 -3.1436 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5579 -2.6947 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1308 -0.8879 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 -0.9773 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 2.2819 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5854 3.2842 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0832 1.5834 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8906 2.8862 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 1.8793 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 3.2381 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3728 -2.9950 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 -0.7377 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 2.4158 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2072 -3.4093 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7060 2.3918 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 39 1 0 0 0 0
2 8 1 0 0 0 0
2 40 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 27 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+
4.3 InChlKey
IXZUPBUEKFXTSD-MDWZMJQESA-N
4.4 Canonical SMILES
CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CCC(C(C)(C)O)O
4.5 lsomeric SMILES
C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC(C(C)(C)O)O
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
