3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-2.6705 -0.6146 0.6397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 -2.7687 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 -3.3539 1.8409 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2251 -3.4982 -0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8044 -1.3313 -2.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1827 1.1862 -1.3391 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4700 -5.2471 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1255 -4.2446 -1.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 -3.6490 0.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9032 0.8327 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0863 2.6658 1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 4.4013 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7086 2.1706 -1.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2034 -1.9349 0.5267 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6248 -2.2080 -0.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6240 -1.1564 -1.4000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1165 0.2617 -1.1248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6304 0.3996 0.3262 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4112 -3.8317 0.4592 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2331 -3.4548 -0.4196 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0538 -3.6465 0.5230 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1236 -2.9059 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9831 -3.2119 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9779 1.7445 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 -3.3408 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6109 1.9192 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 2.8141 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 3.1594 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1568 4.0551 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 4.2324 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 3.3217 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1608 2.1121 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 0.9901 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 2.1264 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4497 1.2850 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 2.9824 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8258 1.2997 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 2.9973 -1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3655 2.1559 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5049 1.2852 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0602 -2.0381 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 -2.2107 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6085 -1.3153 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3185 0.5142 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4685 0.2806 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2945 -2.4045 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3075 -4.6825 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 -3.9376 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 -2.6520 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4129 -3.7104 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 -2.1402 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7558 -2.2585 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0364 -3.8430 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9965 -3.5075 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 -1.1780 -3.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8951 0.9751 -0.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 -5.6483 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9345 -4.1099 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7491 4.8950 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 5.2065 1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5961 -3.3221 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4531 3.5114 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8691 0.0508 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 0.6135 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5153 3.6419 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4171 0.6207 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9437 3.6657 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4486 1.5319 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2553 0.2371 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5463 1.4287 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 54 1 0 0 0 0
5 16 1 0 0 0 0
5 55 1 0 0 0 0
6 17 1 0 0 0 0
6 56 1 0 0 0 0
7 19 1 0 0 0 0
7 57 1 0 0 0 0
8 20 1 0 0 0 0
8 58 1 0 0 0 0
9 25 1 0 0 0 0
9 61 1 0 0 0 0
10 26 1 0 0 0 0
10 33 1 0 0 0 0
11 27 1 0 0 0 0
11 62 1 0 0 0 0
12 31 2 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
18 24 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 30 2 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 63 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 64 1 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
38 67 1 0 0 0 0
40 68 1 0 0 0 0
40 69 1 0 0 0 0
40 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C27H30O13/c1-36-13-4-2-12(3-5-13)15-8-37-23-14(19(15)30)6-7-16(29)18(23)24-22(33)21(32)20(31)17(40-24)9-38-26-25(34)27(35,10-28)11-39-26/h2-8,17,20-22,24-26,28-29,31-35H,9-11H2,1H3/t17-,20-,21+,22-,24+,25+,26-,27-/m1/s1
4.3 InChlKey
SDACXUAYLKRGLD-JXEKJTPYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)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
