3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-1.6799 1.0828 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 -0.7331 0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9955 -1.2989 0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2588 1.3233 -0.6924 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3938 -2.4916 -0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7634 3.7067 -0.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5711 1.4958 1.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 2.7744 0.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5878 -3.6020 0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 -3.3782 0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9529 -0.6501 -0.2345 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0924 0.8570 -0.0193 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5966 -1.1561 0.2569 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8667 1.5983 -0.5587 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4546 -0.2884 -0.2718 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9291 3.0911 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9002 -0.0747 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 -0.5289 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 1.0453 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2074 -1.7287 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 0.1240 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 1.6734 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2451 1.2524 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 -2.9799 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3350 2.1597 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1557 3.0608 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8970 -3.3361 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 0.9607 3.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3140 -3.9588 1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1100 -0.9107 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 1.0659 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 -1.1933 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7818 1.4802 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3649 -0.3945 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9466 3.2657 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8060 3.5596 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8723 -1.1008 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1444 1.1549 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 -2.4796 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 -1.5247 -2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1418 -1.9395 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4092 -0.2292 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 4.6540 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6828 -3.8392 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 -2.8325 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1504 2.1568 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7134 3.9194 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 -0.1242 3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 1.2042 3.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 1.4113 3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8718 -4.8585 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 -3.1274 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 -4.1682 1.6807 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 37 1 0 0 0 0
4 12 1 0 0 0 0
4 38 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 16 1 0 0 0 0
6 43 1 0 0 0 0
7 19 1 0 0 0 0
7 28 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 29 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 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 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 21 1 0 0 0 0
19 22 2 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate
4.2 InChl
InChI=1S/C19H24O10/c1-25-12(21)4-3-9-7-10-5-6-27-16(10)18(26-2)17(9)29-19-15(24)14(23)13(22)11(8-20)28-19/h5-7,11,13-15,19-20,22-24H,3-4,8H2,1-2H3/t11-,13-,14+,15-,19+/m1/s1
4.3 InChlKey
AARIHENRSOEJOC-DGQOTAAJSA-N
4.4 Canonical SMILES
COC1=C2C(=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)CCC(=O)OC)C=CO2
4.5 lsomeric SMILES
COC1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)OC)C=CO2
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
