3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-0.9460 0.9194 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4182 -0.7048 0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 2.7556 0.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9851 1.8114 -2.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9133 -0.2651 -2.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8909 -1.5589 -0.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 -2.1389 2.7901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 -1.8137 0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7744 -3.9418 0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 0.9817 1.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2449 2.4057 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 0.5533 -0.1303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9902 0.4995 -1.5022 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4300 0.0028 -1.3918 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5141 -1.2735 -0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8229 -0.0574 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7723 -1.0961 0.7761 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0326 0.4326 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8103 2.5808 2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8743 3.4416 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 1.7867 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 -2.3863 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0589 -0.4486 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 2.2285 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1896 -0.0198 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3071 1.3296 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2112 -0.9897 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8919 -2.7604 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 -2.2740 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9978 0.7434 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8065 1.3237 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4122 -0.1370 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0822 0.7831 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 -2.1146 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4644 -0.9902 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1180 -0.2678 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 -0.3234 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 2.3701 3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 1.9303 2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 3.6050 2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 3.4492 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 3.2555 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 4.4553 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1978 -3.1731 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7365 -2.7352 1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4819 2.3967 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3613 -0.9655 -3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2612 -0.8374 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4130 3.2795 -0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1735 1.6978 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 -2.9731 3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0878 -0.6533 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8308 -3.0013 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 13 1 0 0 0 0
4 46 1 0 0 0 0
5 14 1 0 0 0 0
5 47 1 0 0 0 0
6 15 1 0 0 0 0
6 48 1 0 0 0 0
7 22 1 0 0 0 0
7 51 1 0 0 0 0
8 23 1 0 0 0 0
8 28 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
17 37 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S)-8,8-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydropyrano[2,3-h]chromen-2-one
4.2 InChl
InChI=1S/C20H24O9/c1-20(2)13(27-19-17(25)16(24)15(23)12(8-21)26-19)7-10-11(29-20)5-3-9-4-6-14(22)28-18(9)10/h3-6,12-13,15-17,19,21,23-25H,7-8H2,1-2H3/t12-,13+,15-,16+,17-,19+/m1/s1
4.3 InChlKey
BPBRRMGZTUDRDI-GGECFJTPSA-N
4.4 Canonical SMILES
CC1([C@H](CC2=C(O1)C=CC3=C2OC(=O)C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
