CAS号:53209-27-1-2”-O-没食子酰基金丝桃苷 - 2'-O-galloylhyperin-科华智慧

1. 主信息

英文名:	2'-O-galloylhyperin
中文名:	2”-O-没食子酰基金丝桃苷
CAS编号:	53209-27-1
化学分子式：	C₂₈H₂₄O₁₆
化学分子量：	616.5 g/mol
SMILES：	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
来源：	鹿蹄草
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	2''-galloylhyperin

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%	400	点击购买	2-8℃	现货	-
科华智慧	200mg	HPLC≥98%	2592	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 68 72 0 1 0 0 0 0 0999 V2000 1.4069 -2.2182 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 -1.1011 -0.6908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -0.5750 -1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 -3.7975 0.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -4.7861 0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 -2.9535 2.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 2.1396 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 -2.6483 -1.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 -1.6752 -1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 -1.5337 -1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8587 2.5637 0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9833 1.6169 1.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4844 0.2312 -1.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 2.6663 2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2802 1.7593 0.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 4.2074 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -2.9901 0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2098 -3.8745 1.2247 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8572 -2.0588 -0.3992 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9895 -3.0034 1.6140 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4034 -1.3097 0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1881 -3.8325 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 0.1309 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 -1.6091 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 1.3908 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -0.5307 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 -0.7176 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 0.2644 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3699 1.5640 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 2.1268 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8145 -0.2699 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 -0.6669 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 0.0334 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4869 2.3393 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 2.0515 1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 2.8996 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 0.5074 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7670 1.8094 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 0.8716 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3624 0.1715 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0621 2.7486 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2553 0.9409 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 3.5963 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6202 3.5210 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -2.3939 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 -4.4757 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -2.6228 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -2.3129 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 -0.6192 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -4.4361 2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 -4.4939 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -4.3774 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 -5.2964 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -2.4196 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3944 -1.2640 -2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 -0.0217 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 3.3533 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 1.4602 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 2.9683 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9302 0.0992 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 4.1943 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -1.9807 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5623 3.4355 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 1.4414 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 -0.3675 -2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 3.2098 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0282 2.2115 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 4.6821 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 52 1 0 0 0 0 5 18 1 0 0 0 0 5 53 1 0 0 0 0 6 22 1 0 0 0 0 6 54 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 24 2 0 0 0 0 9 26 2 0 0 0 0 10 31 1 0 0 0 0 10 62 1 0 0 0 0 11 38 1 0 0 0 0 11 63 1 0 0 0 0 12 39 1 0 0 0 0 12 64 1 0 0 0 0 13 40 1 0 0 0 0 13 65 1 0 0 0 0 14 41 1 0 0 0 0 14 66 1 0 0 0 0 15 42 1 0 0 0 0 15 67 1 0 0 0 0 16 44 1 0 0 0 0 16 68 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 29 34 2 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 40 1 0 0 0 0 32 55 1 0 0 0 0 33 39 2 0 0 0 0 33 56 1 0 0 0 0 34 38 1 0 0 0 0 34 57 1 0 0 0 0 35 41 1 0 0 0 0 35 58 1 0 0 0 0 36 43 2 0 0 0 0 36 59 1 0 0 0 0 37 38 2 0 0 0 0 37 60 1 0 0 0 0 39 42 1 0 0 0 0 40 42 2 0 0 0 0 41 44 2 0 0 0 0 43 44 1 0 0 0 0 43 61 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate

4.2 InChl

InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m1/s1

4.3 InChlKey

PXGWEUQZDRUMRE-UNZYZCBSSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 44 48 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 -3 0 0
M  V30 2 C -2.59808 -3.5 0 0
M  V30 3 C -2.59808 -4.5 0 0
M  V30 4 C -3.4641 -5 0 0
M  V30 5 C -4.33013 -4.5 0 0
M  V30 6 C -4.33013 -3.5 0 0
M  V30 7 C -5.19615 -3 0 0
M  V30 8 C -5.19615 -2 0 0
M  V30 9 C -6.06218 -1.5 0 0
M  V30 10 O -6.06218 -0.5 0 0
M  V30 11 C -6.9282 -2 0 0
M  V30 12 C -7.79423 -1.5 0 0
M  V30 13 C -8.66025 -2 0 0
M  V30 14 C -8.66025 -3 0 0
M  V30 15 C -7.79423 -3.5 0 0
M  V30 16 C -6.9282 -3 0 0
M  V30 17 O -6.06218 -3.5 0 0
M  V30 18 O -9.52628 -3.5 0 0
M  V30 19 O -7.79423 -0.5 0 0
M  V30 20 O -4.33013 -1.5 0 0
M  V30 21 C -4.33013 -0.5 0 0
M  V30 22 C -3.4641 4.60743e-15 0 0
M  V30 23 C -3.4641 1 0 0
M  V30 24 C -4.33013 1.5 0 0
M  V30 25 C -5.19615 1 0 0
M  V30 26 O -5.19615 6.46705e-15 0 0
M  V30 27 C -6.06218 1.5 0 0
M  V30 28 O -6.06218 2.5 0 0
M  V30 29 O -4.33013 2.5 0 0
M  V30 30 O -2.59808 1.5 0 0
M  V30 31 O -2.59808 -0.5 0 0
M  V30 32 C -1.73205 1.85962e-15 0 0
M  V30 33 O -1.73205 1 0 0
M  V30 34 C -0.866025 -0.5 0 0
M  V30 35 C -0.866025 -1.5 0 0
M  V30 36 C -4.94925e-15 -2 0 0
M  V30 37 C 0.866025 -1.5 0 0
M  V30 38 C 0.866025 -0.5 0 0
M  V30 39 C 0 -0 0 0
M  V30 40 O 1.73205 -4.52416e-15 0 0
M  V30 41 O 1.73205 -2 0 0
M  V30 42 O -4.75933e-15 -3 0 0
M  V30 43 O -3.4641 -6 0 0
M  V30 44 O -1.73205 -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 44
M  V30 6 1 4 5
M  V30 7 1 4 43
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 17
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 8 20
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 11 16
M  V30 17 2 11 12
M  V30 18 1 12 13
M  V30 19 1 12 19
M  V30 20 2 13 14
M  V30 21 1 14 15
M  V30 22 1 14 18
M  V30 23 2 15 16
M  V30 24 1 16 17
M  V30 25 1 20 21
M  V30 26 1 21 26
M  V30 27 1 21 22
M  V30 28 1 22 23
M  V30 29 1 22 31
M  V30 30 1 23 24
M  V30 31 1 23 30
M  V30 32 1 24 25
M  V30 33 1 24 29
M  V30 34 1 25 26
M  V30 35 1 25 27
M  V30 36 1 27 28
M  V30 37 1 31 32
M  V30 38 2 32 33
M  V30 39 1 32 34
M  V30 40 1 34 39
M  V30 41 2 34 35
M  V30 42 1 35 36
M  V30 43 2 36 37
M  V30 44 1 36 42
M  V30 45 1 37 38
M  V30 46 1 37 41
M  V30 47 2 38 39
M  V30 48 1 38 40
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
覆盆子	Rubi Fructus	-
鹿衔草	all-grass Chinese pyrola	herba pyrolae chinensis

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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