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
-1.3896 -0.0244 -0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5654 0.5973 0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1023 0.5335 -1.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2443 -2.7112 -0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5790 -3.2810 0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 2.9652 0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6543 -1.3167 0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3201 1.5809 1.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5457 -1.1083 -0.7211 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6476 -1.8545 -0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 1.2550 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3440 1.5696 -0.9761 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7688 -0.3776 -0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9510 -1.7520 0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4276 -2.1420 0.0796 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7891 1.6248 0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2731 -1.0066 0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9633 0.3149 -0.0505 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1317 1.0074 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5490 1.2072 -2.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 2.2791 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 0.3842 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7085 1.4841 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1723 0.9382 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 -0.3290 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3263 0.2331 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 -0.3878 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4646 0.1153 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5487 -0.5695 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6442 -1.2294 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 2.5198 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 -0.4628 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5049 -1.7718 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7949 -2.4421 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1661 1.0261 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0769 -0.9442 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2583 0.2685 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 1.2545 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1374 2.0651 -3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1918 0.2935 -3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 2.0997 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9669 2.4668 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 3.2673 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7955 1.3734 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4268 2.4234 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 1.4148 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6303 -2.7145 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 -0.8168 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5271 -3.4949 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1534 2.9595 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8352 -1.3847 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8538 0.9471 2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4184 0.5917 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4001 -0.6595 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 22 1 0 0 0 0
4 14 1 0 0 0 0
4 47 1 0 0 0 0
5 15 1 0 0 0 0
5 49 1 0 0 0 0
6 16 1 0 0 0 0
6 50 1 0 0 0 0
7 17 1 0 0 0 0
7 51 1 0 0 0 0
8 23 1 0 0 0 0
8 52 1 0 0 0 0
9 27 1 0 0 0 0
9 30 1 0 0 0 0
10 30 2 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C20H24O10/c1-20(2,30-19-17(26)16(25)15(24)12(7-21)29-19)18-14(23)9-5-8-3-4-13(22)27-10(8)6-11(9)28-18/h3-6,12,14-19,21,23-26H,7H2,1-2H3/t12-,14-,15-,16+,17-,18-,19+/m1/s1
4.3 InChlKey
KLPNFWKZLQAVTH-CWMWYVAESA-N
4.4 Canonical SMILES
CC(C)(C1C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
CC(C)([C@H]1[C@@H](C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)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