3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
-5.1092 -0.8674 -0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6202 -2.2507 -0.3781 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6801 2.3853 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4964 2.7141 0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8337 -1.5428 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7447 1.4928 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7744 -4.0121 -0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1291 0.0755 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7436 1.5144 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4218 1.9206 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4090 0.8264 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8054 -0.4834 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4232 -0.0854 1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3847 -0.3243 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0468 1.1088 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 0.0940 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 -1.2035 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 0.7222 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6149 1.5339 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8489 -1.4915 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 -0.7601 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6356 -0.5921 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2467 2.9141 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3368 0.3742 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 -2.0093 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4833 -1.6858 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 3.6218 -1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3633 3.7965 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 -3.1003 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9549 -2.9377 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3783 -1.7480 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5289 2.2247 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6304 1.5797 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5576 2.1259 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0785 2.8461 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7377 -1.1117 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5354 0.0957 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2142 0.5971 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1976 -0.2793 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6713 -1.3597 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2335 0.3272 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 1.2779 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2027 0.5649 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3081 0.9393 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7096 1.6693 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 -2.5045 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0462 4.5729 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1880 3.0188 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 3.8219 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 3.9081 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 3.4018 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8025 4.7957 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1685 -4.0777 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 2.4547 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0568 2.1616 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6968 -3.7135 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5772 -2.8133 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 -1.3881 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3249 -1.2044 1.5595 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 17 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 54 1 0 0 0 0
4 23 1 0 0 0 0
4 55 1 0 0 0 0
5 26 1 0 0 0 0
5 31 1 0 0 0 0
6 24 2 0 0 0 0
7 30 1 0 0 0 0
7 56 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 20 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 53 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(10-14(25)22(13)29-5)30-17-11-15-12(7-9-24(3,4)31-15)20(26)19(17)21(18)27/h10-11,25-26,28H,6-9H2,1-5H3
4.3 InChlKey
REZOIULTUMSCRT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C(=C4CCC(C)(C)O)OC)O)C
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
