3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.7907 -0.2371 -0.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6681 1.2441 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 -3.3231 0.7424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2890 -4.0426 0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0438 0.7386 1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9967 0.4810 -0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 0.4481 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5255 -0.5602 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0873 1.0639 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 -1.0738 0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8231 0.1962 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9553 -1.8302 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -1.0675 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 -2.5484 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -2.0864 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -2.9098 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 1.8051 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5256 -0.3136 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 -1.3167 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1122 -0.6576 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5119 2.0894 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7500 1.4017 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7132 2.7250 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 -0.1456 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -0.7863 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 3.3483 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2452 0.2381 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8956 -0.4025 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7233 0.1098 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6700 4.2563 1.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6542 3.1559 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5121 -0.8971 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1402 -3.1784 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6035 -2.7753 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 1.7047 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7849 2.2856 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5893 -0.4916 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0521 -2.2861 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 1.8921 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2160 3.1024 0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5945 2.0824 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4577 2.4027 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 0.7052 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8432 1.3645 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5566 2.9090 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 -0.0407 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -1.1714 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4755 -3.2291 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2545 -0.5053 -2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2395 4.3728 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 3.8516 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 5.2507 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5897 2.3509 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 4.0831 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5258 2.9247 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9102 0.9518 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1514 0.3211 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 15 1 0 0 0 0
3 48 1 0 0 0 0
4 16 2 0 0 0 0
5 27 1 0 0 0 0
5 56 1 0 0 0 0
6 29 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 17 1 0 0 0 0
8 12 2 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
17 23 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C25H26O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1
4.3 InChlKey
MUADCOGGQPLCBH-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1OC(CC3=O)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C
4.5 lsomeric SMILES
CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C
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
