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
-2.5645 1.4247 -0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3913 -2.8731 0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0723 -2.6292 0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 3.4007 -0.3605 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0023 1.1492 -0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6769 -0.8263 -0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2809 -3.5239 -0.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7789 2.1589 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 1.6638 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1725 0.1802 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -0.5774 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6541 0.0710 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4603 -0.6750 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4608 3.6183 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1296 2.0875 -1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0337 -0.9424 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4972 -2.0585 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -1.9664 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3207 -0.4356 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5970 1.0172 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 1.7721 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 -0.0510 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1661 3.2723 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7163 -2.7020 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8382 -2.3042 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4134 -1.3030 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9350 -3.1689 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 3.9767 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4846 3.9509 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2211 -2.6678 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6168 -1.0387 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8370 2.2319 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6304 1.8169 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7097 0.0127 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8111 -0.1782 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 3.7046 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6248 3.9948 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3249 4.2716 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0381 2.6556 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3107 2.4899 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2747 1.0570 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 1.1107 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8664 1.4856 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 1.6561 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6944 1.2944 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7367 -3.7798 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 -4.2325 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 3.6561 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 3.8182 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 5.0572 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7584 5.0013 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6333 3.9058 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3441 3.4725 2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8903 -3.5790 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0498 2.9449 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9577 -4.4268 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 -1.9201 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 -1.1394 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 -0.1696 0.4767 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 18 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 22 2 0 0 0 0
6 26 1 0 0 0 0
6 31 1 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 14 1 0 0 0 0
8 15 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 18 1 0 0 0 0
12 13 1 0 0 0 0
13 17 2 0 0 0 0
13 22 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 25 2 0 0 0 0
17 24 1 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
19 26 2 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
26 30 1 0 0 0 0
27 30 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 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-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one
4.2 InChl
InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3
4.3 InChlKey
QEERGWNVXZILOR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C3=C(C=C2O)OC4=C(C3=O)C(=C(C(=C4)O)OC)CCC(C)(C)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
