CAS号:60767-80-8-异牡荆素-2''-O-葡萄糖苷

1. 主信息

英文名:	Meloside A
中文名:	异牡荆素-2''-O-葡萄糖苷
CAS编号:	60767-80-8
化学分子式：	C₂₇H₃₀O₁₅
化学分子量：	594.5 g/mol
SMILES：	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
来源：	酸枣
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	isovitexin 2''-O-beta-glucoside isovitexin 2''-O-glucoside

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥95%	1120	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥95%	1600	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 72 76 0 1 0 0 0 0 0999 V2000 2.7627 0.4687 -0.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -3.0459 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 2.0553 0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2656 -0.0273 0.6714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 -2.7448 0.2998 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 2.4141 -1.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 5.1463 -1.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 5.6040 1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 -5.7154 0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 2.3511 2.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 -0.6215 -2.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -2.5603 1.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3695 -0.9293 0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 0.2407 -3.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5554 0.2861 0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 -0.6668 0.0385 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5127 -1.0100 -0.0418 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1609 -1.8397 -0.4536 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8039 -2.3735 0.5849 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8579 -3.4397 0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9356 1.6865 -0.0625 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3794 2.7636 -1.0524 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4432 4.1383 -0.3867 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1678 4.4300 0.4041 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8190 3.2574 1.3237 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6818 -1.5865 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -4.7857 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 3.4750 2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 -0.9779 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -1.9650 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 -0.7506 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -1.7362 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 -1.1276 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -0.1125 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 0.0808 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 -0.3203 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5679 -0.1613 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5671 -0.1933 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9156 0.0223 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9056 -0.0427 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2541 0.1729 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2491 0.1405 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 -0.4427 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 -0.9736 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 -2.0182 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -2.2917 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 -3.5837 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 1.5877 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 2.7979 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 4.2114 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 4.6240 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5934 3.1160 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 -5.1719 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 -4.7097 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 3.5666 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 4.3668 2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2033 -0.2771 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 -3.4692 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 1.5333 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 5.9901 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 6.3550 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -2.0315 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 -6.5620 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 1.5654 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.1965 -3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 -2.4415 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 0.5677 -2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3428 -0.3557 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 0.0602 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6720 -0.0750 -1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5156 0.3169 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1057 0.2382 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 57 1 0 0 0 0 5 19 1 0 0 0 0 5 58 1 0 0 0 0 6 22 1 0 0 0 0 6 59 1 0 0 0 0 7 23 1 0 0 0 0 7 60 1 0 0 0 0 8 24 1 0 0 0 0 8 61 1 0 0 0 0 9 27 1 0 0 0 0 9 63 1 0 0 0 0 10 28 1 0 0 0 0 10 64 1 0 0 0 0 11 29 1 0 0 0 0 11 65 1 0 0 0 0 12 30 1 0 0 0 0 12 66 1 0 0 0 0 13 33 1 0 0 0 0 13 36 1 0 0 0 0 14 34 2 0 0 0 0 15 42 1 0 0 0 0 15 72 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 26 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 27 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 30 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 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1

4.3 InChlKey

RQTTXGQDIROLTQ-FASGCTRLSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)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 42 46 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.79423 -1.5 0 0
M  V30 2 C -8.66025 -2 0 0
M  V30 3 C -9.52628 -1.5 0 0
M  V30 4 C -9.52628 -0.5 0 0
M  V30 5 C -8.66025 -1.42109e-14 0 0
M  V30 6 C -7.79423 -0.5 0 0
M  V30 7 C -6.9282 -1.28786e-14 0 0
M  V30 8 C -6.9282 1 0 0
M  V30 9 C -6.06218 1.5 0 0
M  V30 10 O -6.06218 2.5 0 0
M  V30 11 C -5.19615 1 0 0
M  V30 12 C -5.19615 -1.02141e-14 0 0
M  V30 13 O -6.06218 -0.5 0 0
M  V30 14 C -4.33013 -0.5 0 0
M  V30 15 C -3.4641 -7.77156e-15 0 0
M  V30 16 C -3.4641 1 0 0
M  V30 17 C -4.33013 1.5 0 0
M  V30 18 O -4.33013 2.5 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 C -1.73205 1 0 0
M  V30 21 C -0.866025 1.5 0 0
M  V30 22 C -0.866025 2.5 0 0
M  V30 23 C -1.73205 3 0 0
M  V30 24 O -2.59808 2.5 0 0
M  V30 25 C -1.73205 4 0 0
M  V30 26 O -2.59808 4.5 0 0
M  V30 27 O -7.77156e-15 3 0 0
M  V30 28 O -4.27436e-15 1 0 0
M  V30 29 O -1.73205 -3.44169e-15 0 0
M  V30 30 C -0.866025 -0.5 0 0
M  V30 31 C -0.866025 -1.5 0 0
M  V30 32 C 3.21965e-15 -2 0 0
M  V30 33 C 0.866025 -1.5 0 0
M  V30 34 C 0.866025 -0.5 0 0
M  V30 35 O -0 -0 0 0
M  V30 36 C 1.73205 8.88178e-16 0 0
M  V30 37 O 1.73205 1 0 0
M  V30 38 O 1.73205 -2 0 0
M  V30 39 O 3.33067e-15 -3 0 0
M  V30 40 O -1.73205 -2 0 0
M  V30 41 O -2.59808 -0.5 0 0
M  V30 42 O -10.3923 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 42
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 13
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 17
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 12 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 41
M  V30 21 2 16 17
M  V30 22 1 16 19
M  V30 23 1 17 18
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 29
M  V30 28 1 21 22
M  V30 29 1 21 28
M  V30 30 1 22 23
M  V30 31 1 22 27
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 1 25 26
M  V30 35 1 29 30
M  V30 36 1 30 35
M  V30 37 1 30 31
M  V30 38 1 31 32
M  V30 39 1 31 40
M  V30 40 1 32 33
M  V30 41 1 32 39
M  V30 42 1 33 34
M  V30 43 1 33 38
M  V30 44 1 34 35
M  V30 45 1 34 36
M  V30 46 1 36 37
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)

5.2 ¹H核磁共振谱(¹H NMR)

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