3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
1.7448 -0.4285 0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 1.5595 -0.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4363 0.8248 -0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9772 -1.9776 -0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9890 2.0883 -1.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1949 -2.9815 1.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5018 1.9713 2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 -0.1186 0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3725 -1.1226 -0.2368 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 0.1903 -0.9714 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0855 -0.9292 0.0669 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0560 1.2222 -0.7564 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6625 -1.4849 0.1611 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6938 0.5493 -0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5337 -2.5219 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5450 1.1458 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1660 1.3549 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2245 0.5134 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 0.0844 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 0.9303 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 0.2998 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 -0.5796 -1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 -0.9724 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2184 -0.7553 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2387 1.1379 3.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1206 -0.2146 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4151 -0.5464 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 1.8518 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -1.9601 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4009 0.0747 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -3.3811 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7638 -2.0899 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1164 0.1415 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6881 -2.3285 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7864 1.5473 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6223 -2.2089 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7446 0.3698 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9721 1.0882 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8272 -0.7497 -2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1246 -1.4685 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 1.6675 4.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 0.9518 2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 0.1884 3.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 33 1 0 0 0 0
4 11 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
22 23 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C16H18O9/c1-22-9-5-8-7(2-3-12(18)23-8)4-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
WBAVLTNIRYDCPM-YMILTQATSA-N
4.4 Canonical SMILES
COC1=C(C=C2C=CC(=O)OC2=C1)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C2C=CC(=O)OC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
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
