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
4.3511 -0.0873 1.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 -1.5928 -1.5189 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1380 0.2508 -2.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6918 1.5370 -1.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9282 0.2406 0.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 -2.0264 1.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6148 -4.7282 1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 0.4678 -0.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9858 -2.3626 -0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2122 -2.7351 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 2.1907 0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3423 -1.0986 3.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 3.6630 0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6006 0.1208 1.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9342 1.8552 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8505 -0.3065 -0.3193 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5509 0.6164 -1.3283 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0729 0.4824 -1.2285 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5461 0.5821 0.2215 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7474 -0.3644 1.1196 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8333 -2.0790 -0.8636 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3519 -0.0778 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 -2.8851 0.3912 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1036 -0.9295 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1589 -4.0211 -0.0090 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4837 -1.1318 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 -3.5113 -0.8177 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8442 1.1828 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4068 0.3299 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 -2.6425 -1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 -0.2032 2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 1.3812 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 2.6980 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 1.7104 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 2.7957 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7838 1.7464 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5089 0.9094 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4531 2.6167 -0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9033 0.9429 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8476 2.6499 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 1.8131 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0641 -1.3485 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3013 1.6723 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4145 -0.4525 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4467 1.6168 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 -1.4126 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 -2.7357 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 -3.3031 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5962 -4.7338 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9484 -4.3546 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3400 -3.2398 -2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 -2.1612 -2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9093 0.8122 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1830 -0.4268 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 -0.6796 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4087 2.3840 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0252 -0.6802 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 -1.4656 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2000 -5.4413 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3581 -3.0584 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9587 -2.4330 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 3.0152 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 3.7547 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5957 -0.9761 4.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9893 0.2307 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9056 3.2731 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3563 3.3318 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 -0.4112 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2204 2.5145 -0.6350 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,3S,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-ZUGZFPASSA-N
4.4 Canonical 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
4.5 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
