3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
4.3950 0.3006 -0.9974 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0185 -1.9126 -1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 0.4701 2.6428 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 -1.1683 2.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8674 -0.3246 -0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 -2.4869 1.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1649 -3.7562 1.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7962 0.4212 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4606 -1.6874 -0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7383 -2.4835 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2366 3.0349 0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6172 0.8799 -3.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1399 4.1023 0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9033 0.5624 1.9718 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1052 0.6040 -0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 0.7455 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3918 -0.1086 1.4119 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9221 -0.1581 1.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4531 -0.4989 0.0037 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8184 0.4043 -1.0555 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3529 -1.9561 -0.3426 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3457 0.6816 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3369 -2.2826 0.7952 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3250 -0.6161 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1204 -3.5585 0.4698 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7154 -0.5487 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7284 -3.4939 -0.9293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5890 1.8500 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 0.5502 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6564 -3.1443 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2492 0.0119 -2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1973 1.7782 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 2.9923 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5769 1.5627 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0872 2.8001 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0265 1.3112 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 1.0518 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6342 1.3307 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1656 0.8133 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0031 1.0923 -1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7688 0.8337 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 1.7820 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 -1.1419 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3386 0.7901 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2490 -1.5540 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0980 1.4547 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 -2.7532 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0555 -1.4901 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 -4.4273 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2153 -4.4437 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 -3.9352 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1051 -3.0029 -2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 -1.0118 -2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3315 0.0979 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 0.3655 2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3457 -1.1823 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0576 0.6101 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 -2.7454 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7828 -3.0092 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3115 -1.4780 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 -2.4675 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 3.7681 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7213 3.6770 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6568 0.7975 -3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 1.0323 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0504 1.5292 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4670 1.1091 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8374 0.7620 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4294 0.1108 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 30 1 0 0 0 0
3 17 1 0 0 0 0
3 55 1 0 0 0 0
4 18 1 0 0 0 0
4 56 1 0 0 0 0
5 19 1 0 0 0 0
5 57 1 0 0 0 0
6 23 1 0 0 0 0
6 58 1 0 0 0 0
7 25 1 0 0 0 0
7 59 1 0 0 0 0
8 29 1 0 0 0 0
8 34 1 0 0 0 0
9 26 1 0 0 0 0
9 60 1 0 0 0 0
10 27 1 0 0 0 0
10 61 1 0 0 0 0
11 28 1 0 0 0 0
11 62 1 0 0 0 0
12 31 1 0 0 0 0
12 64 1 0 0 0 0
13 33 2 0 0 0 0
14 39 1 0 0 0 0
14 68 1 0 0 0 0
15 41 1 0 0 0 0
15 69 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 31 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 29 2 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 32 2 0 0 0 0
29 32 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 63 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 65 1 0 0 0 0
38 40 2 0 0 0 0
38 66 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
4.3 InChlKey
XBGYTZHKGMCEGE-VYUBKLCTSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O
4.5 lsomeric SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)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
