CAS号:142449-93-2-杨梅素-3-O-β-D-木糖（1-2）-β-D-葡萄糖苷 - Myricetin 3-O-beta-D-xylopyranosyl(1-2)-beta-D-glucopyranoside-科华智慧

1. 主信息

英文名:	Myricetin 3-O-beta-D-xylopyranosyl(1-2)-beta-D-glucopyranoside
中文名:	杨梅素-3-O-β-D-木糖（1-2）-β-D-葡萄糖苷
CAS编号:	142449-93-2
化学分子式：	C₂₆H₂₈O₁₇
化学分子量：	612.5 g/mol
SMILES：	C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)CO)O)O)O)O)O
来源：	-
结构类型：	黄酮醇类
其它名称或标识：	-

2. 供应商与价格

供应商

包装规格

含量

价格(元)

环境要求

货期

说明

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 71 75 0 1 0 0 0 0 0999 V2000 -2.4886 -1.1304 0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -2.4249 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -0.5981 -1.8509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 -0.5273 -0.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 -4.0172 0.9006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -5.0497 2.4724 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 -0.3872 0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8769 1.5897 -1.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 0.7262 -4.1799 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 -3.4623 1.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 1.9859 0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -1.5217 -1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -1.3709 -2.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2612 2.4140 -0.6714 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6054 3.0288 4.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 3.3868 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 3.8406 2.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -2.1228 0.2666 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6970 -3.2394 1.2868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4873 -4.1711 1.3602 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8070 -3.3696 1.5180 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1146 -1.4526 0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2588 -0.9852 -0.7710 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3214 0.0850 -0.5157 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1018 0.4161 -1.7876 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1553 0.6680 -2.9608 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0375 -4.2701 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 -0.4504 -3.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.1276 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 1.2856 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -0.4699 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7305 0.2713 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 1.9540 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 1.4660 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 -0.2098 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9319 2.1885 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 2.3609 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 2.1805 2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 0.5145 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 1.7112 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 2.8140 2.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 2.9943 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 3.2210 2.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 -2.5701 -0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -2.8221 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -4.7918 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -2.8233 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -0.9061 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -1.9506 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8623 0.9839 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8174 -0.3778 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 1.6330 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 -4.7881 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -5.0073 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -1.4036 -3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 -0.2201 -3.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 -4.3833 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -4.5094 3.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 -1.2064 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2658 2.3184 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 0.9027 -4.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 -4.0541 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 3.1212 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 2.1929 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 1.8612 2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 0.1411 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -1.7896 -2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 1.9399 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 2.6813 4.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 3.1534 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 4.0475 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 28 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 57 1 0 0 0 0 6 20 1 0 0 0 0 6 58 1 0 0 0 0 7 24 1 0 0 0 0 7 59 1 0 0 0 0 8 25 1 0 0 0 0 8 60 1 0 0 0 0 9 26 1 0 0 0 0 9 61 1 0 0 0 0 10 27 1 0 0 0 0 10 62 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 31 2 0 0 0 0 13 35 1 0 0 0 0 13 67 1 0 0 0 0 14 40 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 42 1 0 0 0 0 16 70 1 0 0 0 0 17 43 1 0 0 0 0 17 71 1 0 0 0 0 18 19 1 0 0 0 0 18 22 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 21 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 63 1 0 0 0 0 37 42 1 0 0 0 0 37 64 1 0 0 0 0 38 41 2 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 41 43 1 0 0 0 0 42 43 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C26H28O17/c27-5-14-18(35)20(37)24(43-25-21(38)17(34)12(32)6-39-25)26(41-14)42-23-19(36)15-9(29)3-8(28)4-13(15)40-22(23)7-1-10(30)16(33)11(31)2-7/h1-4,12,14,17-18,20-21,24-35,37-38H,5-6H2/t12-,14-,17+,18-,20+,21-,24-,25+,26+/m1/s1

4.3 InChlKey

MMKMIFKDPPAMLJ-JWYZLBFDSA-N

4.4 Canonical SMILES

C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)CO)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 43 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -6 0 0
M  V30 2 C -4.33013 -5.5 0 0
M  V30 3 C -4.33013 -4.5 0 0
M  V30 4 C -3.4641 -4 0 0
M  V30 5 C -2.59808 -4.5 0 0
M  V30 6 O -2.59808 -5.5 0 0
M  V30 7 O -1.73205 -4 0 0
M  V30 8 C -0.866025 -4.5 0 0
M  V30 9 C -0.866025 -5.5 0 0
M  V30 10 C -4.57369e-15 -6 0 0
M  V30 11 C 0.866025 -5.5 0 0
M  V30 12 O 0.866025 -4.5 0 0
M  V30 13 C -4.3814e-15 -4 0 0
M  V30 14 O -2.95298e-15 -3 0 0
M  V30 15 C 0.866025 -2.5 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 O 1.73205 -1 0 0
M  V30 18 C 2.59808 -1.5 0 0
M  V30 19 C 3.4641 -1 0 0
M  V30 20 C 4.33013 -1.5 0 0
M  V30 21 C 4.33013 -2.5 0 0
M  V30 22 C 3.4641 -3 0 0
M  V30 23 C 2.59808 -2.5 0 0
M  V30 24 C 1.73205 -3 0 0
M  V30 25 O 1.73205 -4 0 0
M  V30 26 O 3.4641 -4 0 0
M  V30 27 O 5.19615 -1 0 0
M  V30 28 C -5.40237e-16 -1 0 0
M  V30 29 C -0.866025 -1.5 0 0
M  V30 30 C -1.73205 -1 0 0
M  V30 31 C -1.73205 1.66533e-16 0 0
M  V30 32 C -0.866025 0.5 0 0
M  V30 33 C 0 0 0 0
M  V30 34 O -0.866025 1.5 0 0
M  V30 35 O -2.59808 0.5 0 0
M  V30 36 O -2.59808 -1.5 0 0
M  V30 37 C 1.73205 -6 0 0
M  V30 38 O 1.73205 -7 0 0
M  V30 39 O -4.22575e-15 -7 0 0
M  V30 40 O -1.73205 -6 0 0
M  V30 41 O -3.4641 -3 0 0
M  V30 42 O -5.19615 -4 0 0
M  V30 43 O -5.19615 -6 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 43
M  V30 5 1 3 4
M  V30 6 1 3 42
M  V30 7 1 4 5
M  V30 8 1 4 41
M  V30 9 1 5 6
M  V30 10 1 5 7
M  V30 11 1 7 8
M  V30 12 1 8 13
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 9 40
M  V30 16 1 10 11
M  V30 17 1 10 39
M  V30 18 1 11 12
M  V30 19 1 11 37
M  V30 20 1 12 13
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 24
M  V30 24 2 15 16
M  V30 25 1 16 17
M  V30 26 1 16 28
M  V30 27 1 17 18
M  V30 28 1 18 23
M  V30 29 2 18 19
M  V30 30 1 19 20
M  V30 31 2 20 21
M  V30 32 1 20 27
M  V30 33 1 21 22
M  V30 34 2 22 23
M  V30 35 1 22 26
M  V30 36 1 23 24
M  V30 37 2 24 25
M  V30 38 1 28 33
M  V30 39 2 28 29
M  V30 40 1 29 30
M  V30 41 2 30 31
M  V30 42 1 30 36
M  V30 43 1 31 32
M  V30 44 1 31 35
M  V30 45 2 32 33
M  V30 46 1 32 34
M  V30 47 1 37 38
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型