CAS号:178468-00-3-牡荆素 4''-O-葡萄糖苷 - Vitexin-4''-o-glucoside-科华智慧

1. 主信息

英文名:	Vitexin-4''-o-glucoside
中文名:	牡荆素 4''-O-葡萄糖苷
CAS编号:	178468-00-3
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)O)C4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
来源：	山楂山里红
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	isovitexin-4'-O-glucoside vitexin-4''-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	20mg	HPLC≥95%	448	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 2.4766 -2.2532 -0.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -1.8497 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -0.2434 -0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -0.9828 -2.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -1.8411 -2.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 -2.9121 1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2174 -1.6275 0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7708 1.2087 -0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -2.7870 3.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 0.5898 0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 2.3637 -1.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9239 -3.8326 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0406 -0.3063 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 2.1012 0.3394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 5.0234 0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1749 -1.6734 -0.0717 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5765 -1.8280 -1.4697 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2976 -2.3644 0.9739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9014 -1.4286 -1.4905 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6694 -2.1035 -0.3436 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4734 -1.2794 0.2586 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8310 -1.9821 0.2682 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9737 -0.9818 0.4432 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8288 0.1976 -0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4148 0.7800 -0.4548 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8149 -2.1303 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -1.6027 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 1.8823 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 -0.2477 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -2.5038 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6751 0.2023 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4735 -2.0515 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7380 -0.6964 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 1.6367 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 1.9409 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7255 2.4951 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 2.7506 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 3.7746 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 2.4909 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 4.5384 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8192 3.2546 1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 4.2784 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -0.5999 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -2.8511 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -3.4486 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -0.3390 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -3.1884 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 -0.8602 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 -2.5645 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0347 -0.6343 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 -0.1286 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.2037 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -1.0631 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 -2.5298 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -0.0662 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 2.7160 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 1.4931 -2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -2.8099 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -2.4151 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1874 -1.9635 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5633 1.5151 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -2.6205 4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3007 -2.7519 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 3.0621 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -4.2998 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 3.5562 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1011 0.6503 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 3.9888 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 1.6956 2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 5.3334 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 3.0407 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 4.7035 1.3795 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 55 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 26 1 0 0 0 0 9 62 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 11 28 1 0 0 0 0 11 64 1 0 0 0 0 12 30 1 0 0 0 0 12 65 1 0 0 0 0 13 33 1 0 0 0 0 13 67 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 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 66 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

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

4.3 InChlKey

NDSUKTASTPEKBX-LXXMDOISSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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 -1.73205 -3 0 0
M  V30 2 C -0.866025 -3.5 0 0
M  V30 3 C -0.866025 -4.5 0 0
M  V30 4 C -1.73205 -5 0 0
M  V30 5 C -2.59808 -4.5 0 0
M  V30 6 C -2.59808 -3.5 0 0
M  V30 7 C -3.4641 -3 0 0
M  V30 8 C -4.33013 -3.5 0 0
M  V30 9 C -5.19615 -3 0 0
M  V30 10 O -6.06218 -3.5 0 0
M  V30 11 C -5.19615 -2 0 0
M  V30 12 C -4.33013 -1.5 0 0
M  V30 13 O -3.4641 -2 0 0
M  V30 14 C -4.33013 -0.5 0 0
M  V30 15 C -5.19615 2.52576e-15 0 0
M  V30 16 C -6.06218 -0.5 0 0
M  V30 17 C -6.06218 -1.5 0 0
M  V30 18 O -6.9282 -2 0 0
M  V30 19 O -5.19615 1 0 0
M  V30 20 C -3.4641 2.27596e-15 0 0
M  V30 21 C -3.4641 1 0 0
M  V30 22 C -2.59808 1.5 0 0
M  V30 23 C -1.73205 1 0 0
M  V30 24 C -1.73205 2.13718e-15 0 0
M  V30 25 O -2.59808 -0.5 0 0
M  V30 26 C -0.866025 -0.5 0 0
M  V30 27 O -0.866025 -1.5 0 0
M  V30 28 O -0.866025 1.5 0 0
M  V30 29 C 2.52289e-17 1 0 0
M  V30 30 C 0.866025 1.5 0 0
M  V30 31 C 1.73205 1 0 0
M  V30 32 C 1.73205 8.32667e-17 0 0
M  V30 33 C 0.866025 -0.5 0 0
M  V30 34 O 0 -0 0 0
M  V30 35 C 0.866025 -1.5 0 0
M  V30 36 O 1.73205 -2 0 0
M  V30 37 O 2.59808 -0.5 0 0
M  V30 38 O 2.59808 1.5 0 0
M  V30 39 O 0.866025 2.5 0 0
M  V30 40 O -2.59808 2.5 0 0
M  V30 41 O -4.33013 1.5 0 0
M  V30 42 O -5.70233e-16 -5 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 14 20
M  V30 20 1 15 16
M  V30 21 1 15 19
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 1 20 25
M  V30 25 1 20 21
M  V30 26 1 21 22
M  V30 27 1 21 41
M  V30 28 1 22 23
M  V30 29 1 22 40
M  V30 30 1 23 24
M  V30 31 1 23 28
M  V30 32 1 24 25
M  V30 33 1 24 26
M  V30 34 1 26 27
M  V30 35 1 28 29
M  V30 36 1 29 34
M  V30 37 1 29 30
M  V30 38 1 30 31
M  V30 39 1 30 39
M  V30 40 1 31 32
M  V30 41 1 31 38
M  V30 42 1 32 33
M  V30 43 1 32 37
M  V30 44 1 33 34
M  V30 45 1 33 35
M  V30 46 1 35 36
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