3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 1 0 0 0 0 0999 V2000
-2.2276 0.7237 -0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4096 -0.2802 -1.2355 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4333 -2.7736 -0.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1802 -0.6952 1.5213 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8816 -1.2346 -2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9761 2.9168 1.3364 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 3.3416 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9842 -1.1348 0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4497 1.5852 0.7927 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6820 -3.2918 0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 -1.8207 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2521 -0.5067 0.4562 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3610 -1.6061 -0.7931 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2575 0.5964 0.8440 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4626 -0.4740 -0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9449 1.9525 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 0.1692 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0361 1.5527 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 -0.7276 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 1.9799 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 -0.2393 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 1.1250 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 2.7351 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 -2.1669 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 3.7891 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5290 -3.0019 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8129 -2.5137 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1345 -2.2314 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8330 -0.2175 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 -2.5324 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 0.3707 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0408 -0.7509 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 1.9365 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3735 2.2605 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9382 -3.5927 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6793 -0.9476 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 -0.3256 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4332 3.7724 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 2.8119 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6480 -2.5669 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0319 4.8625 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 -4.0757 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 2.5577 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 35 1 0 0 0 0
4 12 1 0 0 0 0
4 36 1 0 0 0 0
5 13 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 38 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
9 22 1 0 0 0 0
9 43 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C17H16O10/c18-5-8-10(20)11(21)12(22)17(25-8)27-14-6-1-2-9(19)26-16(6)13(23)15-7(14)3-4-24-15/h1-4,8,10-12,17-18,20-23H,5H2
4.3 InChlKey
SZLNHCJQIHSOJX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=O)OC2=C1C(=C3C=COC3=C2O)OC4C(C(C(C(O4)CO)O)O)O
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
