CAS号:64820-99-1-牡荆素鼠李糖苷 - Vitexin 2''-O-rhamnoside-科华智慧

1. 主信息

英文名:	Vitexin 2''-O-rhamnoside
中文名:	牡荆素鼠李糖苷
CAS编号:	64820-99-1
化学分子式：	C₂₇H₃₀O₁₄
化学分子量：	578.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
来源：	山楂
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	vitexin-2-O-rhamnoside

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≥98%	640	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 71 75 0 1 0 0 0 0 0999 V2000 1.6451 1.6661 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 0.8732 2.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 0.3384 -1.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 3.5140 -0.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 4.3088 1.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 2.6609 -3.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 2.4517 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 -0.3503 -1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 1.3449 4.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -0.9649 0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -0.2178 3.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -4.5618 1.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -4.8896 -0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0598 0.6650 -3.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 1.5717 0.5649 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3039 2.9816 0.6709 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2352 0.8525 1.9217 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6569 2.9684 1.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5698 2.1971 2.7003 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7549 1.6628 -1.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9748 2.4782 -1.6980 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2710 1.7546 -1.3294 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2658 0.3195 -1.8573 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9820 -0.3990 -1.4193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6638 -0.5975 1.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 2.0761 3.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -1.4745 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 -1.7865 -2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 -1.0575 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -2.8061 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -2.3913 2.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 -3.2707 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -3.7094 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 -1.8115 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -3.1122 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 -1.1627 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 -1.6208 -2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5709 -0.0871 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 -1.0072 -3.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6316 0.5264 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0253 0.0663 -2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2962 1.0469 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4015 3.6520 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 1.3825 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 2.5191 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 2.6960 3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 2.1119 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 3.4741 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 1.7521 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3633 0.3292 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 -0.5272 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 1.5342 2.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 3.0561 3.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 4.4524 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 4.7403 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 -2.4560 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 -2.2387 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 -1.7264 -3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 1.7941 -3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 1.9508 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4876 -1.2052 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -2.7523 3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 0.4777 4.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -0.7110 3.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 -3.7789 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3534 -5.0745 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 -2.4392 -3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 0.2817 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 -1.3716 -4.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 1.3605 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1953 0.2193 -4.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 54 1 0 0 0 0 5 18 1 0 0 0 0 5 55 1 0 0 0 0 6 21 1 0 0 0 0 6 59 1 0 0 0 0 7 22 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 26 1 0 0 0 0 9 63 1 0 0 0 0 10 27 1 0 0 0 0 10 34 1 0 0 0 0 11 29 1 0 0 0 0 11 64 1 0 0 0 0 12 32 1 0 0 0 0 12 66 1 0 0 0 0 13 33 2 0 0 0 0 14 41 1 0 0 0 0 14 71 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 25 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 21 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 28 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 52 1 0 0 0 0 26 53 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 28 58 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 62 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 65 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 67 1 0 0 0 0 38 40 2 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 41 1 0 0 0 0 40 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1

4.3 InChlKey

LYGPBZVKGHHTIE-HUBYJIGHSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=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 41 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 3 0 0
M  V30 2 C 6.9282 2 0 0
M  V30 3 C 7.79423 1.5 0 0
M  V30 4 C 7.79423 0.5 0 0
M  V30 5 C 6.9282 2.33147e-15 0 0
M  V30 6 C 6.06218 0.5 0 0
M  V30 7 O 6.06218 1.5 0 0
M  V30 8 O 5.19615 2.10942e-15 0 0
M  V30 9 C 4.33013 0.5 0 0
M  V30 10 C 4.33013 1.5 0 0
M  V30 11 C 3.4641 2 0 0
M  V30 12 C 2.59808 1.5 0 0
M  V30 13 O 2.59808 0.5 0 0
M  V30 14 C 3.4641 9.99201e-16 0 0
M  V30 15 C 3.4641 -1 0 0
M  V30 16 C 4.33013 -1.5 0 0
M  V30 17 C 4.33013 -2.5 0 0
M  V30 18 C 3.4641 -3 0 0
M  V30 19 C 2.59808 -2.5 0 0
M  V30 20 C 2.59808 -1.5 0 0
M  V30 21 O 1.73205 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 0.866025 -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 C 5.03586e-16 -1 0 0
M  V30 27 C -0.866025 -1.5 0 0
M  V30 28 C -1.73205 -1 0 0
M  V30 29 C -1.73205 -9.99201e-16 0 0
M  V30 30 C -0.866025 0.5 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 O -2.59808 0.5 0 0
M  V30 33 O 3.4641 -4 0 0
M  V30 34 O 5.19615 -1 0 0
M  V30 35 C 1.73205 2 0 0
M  V30 36 O 1.73205 3 0 0
M  V30 37 O 3.4641 3 0 0
M  V30 38 O 5.19615 2 0 0
M  V30 39 O 6.9282 -1 0 0
M  V30 40 O 8.66025 2.22045e-15 0 0
M  V30 41 O 8.66025 2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 41
M  V30 6 1 4 5
M  V30 7 1 4 40
M  V30 8 1 5 6
M  V30 9 1 5 39
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 38
M  V30 17 1 11 12
M  V30 18 1 11 37
M  V30 19 1 12 13
M  V30 20 1 12 35
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 20
M  V30 24 2 15 16
M  V30 25 1 16 17
M  V30 26 1 16 34
M  V30 27 2 17 18
M  V30 28 1 18 19
M  V30 29 1 18 33
M  V30 30 1 19 24
M  V30 31 2 19 20
M  V30 32 1 20 21
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 26 31
M  V30 39 2 26 27
M  V30 40 1 27 28
M  V30 41 2 28 29
M  V30 42 1 29 30
M  V30 43 1 29 32
M  V30 44 2 30 31
M  V30 45 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
柿叶	Persimmon Leaf	Diospyros kaki

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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