3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.1032 2.0236 -0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 0.1161 -0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8652 1.5939 0.6888 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7432 4.2216 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2506 4.4197 -1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 0.3902 1.4199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2474 -1.4712 -2.3517 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8568 -1.8442 0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6859 -3.6097 -1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 0.3312 2.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1423 0.6407 -1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0229 -3.3756 0.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6471 -2.0228 -0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3529 0.6284 0.5341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4763 1.8802 0.8289 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8366 0.9786 0.5171 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1001 3.0247 -0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4187 3.2396 -0.1093 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5997 -0.2366 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8424 4.2804 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0187 -1.1323 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 -0.8633 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8961 -0.4787 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 -2.2646 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5962 -1.6102 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0096 -2.5025 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3557 0.6174 1.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4916 -0.0817 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7200 -1.4087 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2843 0.6172 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 -2.6154 1.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3517 -0.0395 -0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7874 -2.0655 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6032 -1.3810 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1473 -0.1651 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3017 2.2142 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 1.3003 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4639 2.7944 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7596 3.5820 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5742 3.9705 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3992 5.2597 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6820 4.8684 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 -2.9609 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6394 3.5456 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 1.2744 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1258 -4.1106 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 -1.9416 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1126 1.6656 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0348 -2.7124 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4684 -2.1158 2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5552 -3.6165 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8292 0.0338 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3596 -3.6828 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6664 -2.9416 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 42 1 0 0 0 0
5 20 1 0 0 0 0
5 44 1 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
7 22 2 0 0 0 0
8 25 1 0 0 0 0
8 31 1 0 0 0 0
9 26 1 0 0 0 0
9 46 1 0 0 0 0
10 27 2 0 0 0 0
11 32 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 53 1 0 0 0 0
13 34 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
29 47 1 0 0 0 0
30 32 2 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-4-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C21H20O13/c1-31-16-10(25)4-7-12(15(16)28)17-19(34-21(7)30)18(14(27)11(5-22)32-17)33-20(29)6-2-8(23)13(26)9(24)3-6/h2-4,11,14,17-19,22-28H,5H2,1H3
4.3 InChlKey
QKSHSFQTWCKTFV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC2=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
