3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
3.2574 -0.1120 -0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 -1.2070 1.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2750 1.4238 2.2468 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 0.4431 3.4918 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6787 2.6172 -0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 -0.2155 0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6121 1.8389 -2.6612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8252 -0.3297 -2.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0904 -4.3945 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5698 -3.8261 -1.3924 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9135 1.3410 1.9607 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3077 3.3514 0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9849 1.4172 1.6337 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1859 0.2153 2.1387 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1816 1.3595 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9241 -0.0012 1.3028 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8621 1.0716 -0.5867 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0849 0.7518 -2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1565 -1.5751 1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0881 -0.3705 -0.5785 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6191 -1.8009 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 -1.0991 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1886 -2.3342 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 -0.7278 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 -2.7481 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0942 -2.7976 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0795 -3.1836 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 0.6228 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0582 0.5280 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4141 1.6312 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 1.6700 -4.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0983 1.4427 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4541 2.5457 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2961 2.4516 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4972 2.3539 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 -0.6852 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9362 0.6034 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2349 0.8402 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 1.9043 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7595 2.1913 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2351 1.2394 3.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0170 3.2974 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 -0.1310 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2986 -1.9139 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 -2.1041 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0814 0.2194 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 -3.4465 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9017 -0.2485 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7666 1.7175 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2935 2.6058 -4.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 1.4517 -4.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 0.8718 -4.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6029 3.3294 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7759 -4.8229 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 0.5854 2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7876 3.1371 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 40 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 18 1 0 0 0 0
7 31 1 0 0 0 0
8 18 2 0 0 0 0
9 27 1 0 0 0 0
9 54 1 0 0 0 0
10 25 2 0 0 0 0
11 32 1 0 0 0 0
11 55 1 0 0 0 0
12 34 1 0 0 0 0
12 56 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
19 24 1 0 0 0 0
19 26 2 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 48 1 0 0 0 0
30 33 2 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C22H22O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)32-9-5-12(25)16-13(26)7-14(33-15(16)6-9)8-2-3-10(23)11(24)4-8/h2-6,14,17-20,22-25,27-29H,7H2,1H3/t14-,17-,18-,19+,20-,22+/m0/s1
4.3 InChlKey
OIGNHVRXJGPBJV-QBUJOIIVSA-N
4.4 Canonical SMILES
COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=O)CC(OC3=C2)C4=CC(=C(C=C4)O)O)O)O)O)O
4.5 lsomeric SMILES
COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=O)C[C@H](OC3=C2)C4=CC(=C(C=C4)O)O)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
