3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
-0.0635 2.8698 -1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 3.0721 1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 0.3347 -0.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 5.6359 1.6444 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 0.5316 0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 4.2613 -1.9980 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0120 5.3050 -1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2773 2.6416 -0.9163 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 4.5720 2.6717 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4463 -1.4600 -2.1254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2121 -3.0769 0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0878 0.3933 -0.5002 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2340 -0.9391 -1.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 -3.3882 -1.2752 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0378 -5.6654 -0.5443 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9731 -3.5516 0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7069 -2.2720 2.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2689 2.4004 -0.8782 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4052 4.4127 1.1433 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1465 2.8468 -2.0477 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9172 4.1575 -0.2696 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4754 3.7338 -0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5106 2.1548 -2.0198 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2350 0.8738 -0.7752 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3248 0.6373 -1.9007 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7350 3.2668 1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9157 4.4470 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6518 -0.1022 -1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1268 -0.6714 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 -1.8537 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5263 -0.6508 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -1.9536 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5062 -3.1032 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 -1.9668 1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5206 -2.0414 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1259 -4.3505 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7557 -2.7139 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1843 -1.3244 2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 -3.2900 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4423 -4.4423 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -2.8185 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4927 -1.4290 2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 -2.1761 2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4535 -3.3071 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 2.8162 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 2.6186 -2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 3.3456 -0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1916 4.6046 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0736 2.4085 -2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 0.4686 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7789 0.2576 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 3.4740 2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2920 2.3283 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3806 3.5340 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 5.3119 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0462 -0.0625 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3931 0.3058 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1593 5.7362 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 4.5166 -2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9516 5.5461 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8849 2.2932 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2037 4.5941 2.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3030 -1.9117 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 -5.2452 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 -3.2136 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.7429 2.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7660 -0.9247 3.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7030 -0.1351 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 -6.3447 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5421 -3.9184 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4189 -3.3980 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3601 -4.1230 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4191 -2.3425 0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7774 -1.7640 3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 58 1 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 20 1 0 0 0 0
6 59 1 0 0 0 0
7 21 1 0 0 0 0
7 60 1 0 0 0 0
8 23 1 0 0 0 0
8 61 1 0 0 0 0
9 27 1 0 0 0 0
9 62 1 0 0 0 0
10 28 1 0 0 0 0
10 63 1 0 0 0 0
11 30 1 0 0 0 0
11 33 1 0 0 0 0
12 31 2 0 0 0 0
13 35 1 0 0 0 0
13 68 1 0 0 0 0
14 39 1 0 0 0 0
14 44 1 0 0 0 0
15 40 1 0 0 0 0
15 69 1 0 0 0 0
16 41 1 0 0 0 0
16 70 1 0 0 0 0
17 43 1 0 0 0 0
17 74 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 2 0 0 0 0
34 38 1 0 0 0 0
35 39 2 0 0 0 0
36 40 2 0 0 0 0
36 64 1 0 0 0 0
37 41 1 0 0 0 0
37 65 1 0 0 0 0
38 42 2 0 0 0 0
38 66 1 0 0 0 0
39 40 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 67 1 0 0 0 0
44 71 1 0 0 0 0
44 72 1 0 0 0 0
44 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
4.2 InChl
InChI=1S/C27H30O17/c1-39-21-12(32)5-13-15(17(21)34)18(35)22(20(41-13)9-2-3-10(30)11(31)4-9)43-25-23(19(36)16(33)14(6-28)42-25)44-26-24(37)27(38,7-29)8-40-26/h2-5,14,16,19,23-26,28-34,36-38H,6-8H2,1H3/t14-,16+,19+,23-,24+,25+,26+,27-/m1/s1
4.3 InChlKey
AZGULWNCWHTTRE-WNBSLVDXSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC(=C(C=C5)O)O)O
4.5 lsomeric SMILES
-
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
