3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
1.6550 0.0371 0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 2.0345 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8457 -0.7087 -1.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1653 2.0278 -0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6333 3.4529 -0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 -2.6304 -0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4369 0.6794 -1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 1.1130 3.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9105 -4.6857 0.6626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3355 0.0262 -2.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9605 -0.0624 -0.4409 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9093 1.4222 -0.8039 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5622 -0.6859 -0.5185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8203 2.1481 -0.0172 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4926 1.3943 -0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5506 -2.1365 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7252 1.4688 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4554 1.3570 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2646 1.0060 1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 0.7790 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 -3.9307 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2761 0.3120 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 0.4284 1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6030 -0.2792 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3997 -4.3138 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2728 -0.3701 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7080 0.1167 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3793 -0.1820 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 1.5556 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 -0.6620 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1229 2.2836 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 1.4175 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8727 -2.1920 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 -2.7471 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4607 -0.6439 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3278 1.9140 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 3.3551 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0642 1.7269 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9516 0.0700 2.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0377 -0.6437 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6923 -4.2404 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 -5.3471 0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 -3.6638 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0830 0.7418 3.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2636 -0.8104 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 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 14 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 21 1 0 0 0 0
7 20 1 0 0 0 0
7 27 1 0 0 0 0
8 19 1 0 0 0 0
8 44 1 0 0 0 0
9 21 2 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 16 1 0 0 0 0
13 30 1 0 0 0 0
14 15 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 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 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
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C17H18O10/c1-7(18)24-6-12-14(21)15(22)16(23)17(27-12)26-11-5-10-8(4-9(11)19)2-3-13(20)25-10/h2-5,12,14-17,19,21-23H,6H2,1H3/t12-,14-,15+,16-,17-/m1/s1
4.3 InChlKey
HUYSUIPBOBFBTQ-USACIQFYSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C=CC(=O)OC3=C2)O)O)O)O
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C=CC(=O)OC3=C2)O)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
