CAS号:489-32-7-淫羊藿苷 - Icariin-科华智慧

1. 主信息

英文名:	Icariin
中文名:	淫羊藿苷
CAS编号:	489-32-7
化学分子式：	C₃₃H₄₀O₁₅
化学分子量：	676.7 g/mol
SMILES：	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
来源：	淫羊藿
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	3-((6-deoxymannopyranosyl)oxy)-7-(glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one icariin

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%	60	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 88 92 0 1 0 0 0 0 0999 V2000 5.0361 -0.1185 0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 -0.5975 -0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -0.7184 -1.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -1.0988 0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 0.0457 -0.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4150 -0.1034 1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 -1.4572 -2.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 -4.2019 0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5799 -1.7943 1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -3.3818 -1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 0.0467 3.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 0.6582 -0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -3.9215 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -3.0865 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 4.8311 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -0.5838 -0.2723 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4030 0.1572 1.0219 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5708 -0.5374 -1.2565 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0482 -0.2963 1.5707 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6569 -2.9129 0.8618 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7444 -1.8725 0.5914 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2566 -0.9232 -0.5779 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6126 -2.9165 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1072 -0.5062 0.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0780 -1.5078 -0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6366 0.5119 2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.5316 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.0113 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.0283 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -0.8404 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -0.3495 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -1.6493 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -1.9620 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -2.3127 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 0.3725 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -2.6366 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 1.3641 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 1.5409 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 2.2345 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 2.1922 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 1.9953 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 3.3622 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 3.2978 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 3.1011 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 3.7523 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 3.9045 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 4.1844 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 5.2424 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 -1.6188 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 1.2383 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4898 0.4576 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 -1.3567 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 -2.7041 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 -2.1982 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -1.9828 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -3.6168 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -0.1230 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 -1.5231 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 0.4023 3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 1.5729 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6598 1.4884 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8903 0.6942 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6592 0.2209 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6426 0.9644 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4183 -1.0587 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8857 -2.3483 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -4.8429 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0394 -1.4763 2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -3.4317 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -3.0907 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 1.7773 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.3385 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 0.5808 4.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 1.9148 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 -4.0288 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 1.8494 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 1.5050 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 3.8008 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 3.4011 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 3.9266 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 4.9333 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 3.3590 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 5.1983 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 4.2458 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 3.7485 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2415 4.4676 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 5.5670 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 6.1126 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 5 64 1 0 0 0 0 6 17 1 0 0 0 0 6 65 1 0 0 0 0 7 18 1 0 0 0 0 7 66 1 0 0 0 0 8 20 1 0 0 0 0 8 67 1 0 0 0 0 9 21 1 0 0 0 0 9 68 1 0 0 0 0 10 23 1 0 0 0 0 10 69 1 0 0 0 0 11 26 1 0 0 0 0 11 73 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 75 1 0 0 0 0 14 33 2 0 0 0 0 15 45 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 19 26 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 29 37 1 0 0 0 0 30 33 1 0 0 0 0 30 35 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 38 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 42 2 0 0 0 0 39 74 1 0 0 0 0 40 43 1 0 0 0 0 40 76 1 0 0 0 0 41 44 2 0 0 0 0 41 77 1 0 0 0 0 42 46 1 0 0 0 0 42 47 1 0 0 0 0 43 45 2 0 0 0 0 43 78 1 0 0 0 0 44 45 1 0 0 0 0 44 79 1 0 0 0 0 46 80 1 0 0 0 0 46 81 1 0 0 0 0 46 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 47 85 1 0 0 0 0 48 86 1 0 0 0 0 48 87 1 0 0 0 0 48 88 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1

4.3 InChlKey

TZJALUIVHRYQQB-XLRXWWTNSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 48 52 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.73205 -6 0 0
M  V30 2 C 0.866025 -5.5 0 0
M  V30 3 C 8.88178e-16 -6 0 0
M  V30 4 C -0.866025 -5.5 0 0
M  V30 5 C -0.866025 -4.5 0 0
M  V30 6 C -2.22045e-16 -4 0 0
M  V30 7 O 0.866025 -4.5 0 0
M  V30 8 O -8.88178e-16 -3 0 0
M  V30 9 C 0.866025 -2.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 O 1.73205 -1 0 0
M  V30 12 C 2.59808 -1.5 0 0
M  V30 13 C 2.59808 -2.5 0 0
M  V30 14 C 1.73205 -3 0 0
M  V30 15 O 1.73205 -4 0 0
M  V30 16 C 3.4641 -3 0 0
M  V30 17 C 4.33013 -2.5 0 0
M  V30 18 C 4.33013 -1.5 0 0
M  V30 19 C 3.4641 -1 0 0
M  V30 20 C 3.4641 -1.9984e-15 0 0
M  V30 21 C 4.33013 0.5 0 0
M  V30 22 C 4.33013 1.5 0 0
M  V30 23 C 3.4641 2 0 0
M  V30 24 C 5.19615 2 0 0
M  V30 25 O 5.19615 -1 0 0
M  V30 26 C 6.06218 -1.5 0 0
M  V30 27 C 6.9282 -1 0 0
M  V30 28 C 7.79423 -1.5 0 0
M  V30 29 C 7.79423 -2.5 0 0
M  V30 30 C 6.9282 -3 0 0
M  V30 31 O 6.06218 -2.5 0 0
M  V30 32 C 6.9282 -4 0 0
M  V30 33 O 7.79423 -4.5 0 0
M  V30 34 O 8.66025 -3 0 0
M  V30 35 O 8.66025 -1 0 0
M  V30 36 O 6.9282 -2.66454e-15 0 0
M  V30 37 O 3.4641 -4 0 0
M  V30 38 C 1.11022e-16 -1 0 0
M  V30 39 C -0.866025 -1.5 0 0
M  V30 40 C -1.73205 -1 0 0
M  V30 41 C -1.73205 -8.88178e-16 0 0
M  V30 42 C -0.866025 0.5 0 0
M  V30 43 C -0 -0 0 0
M  V30 44 O -2.59808 0.5 0 0
M  V30 45 C -2.59808 1.5 0 0
M  V30 46 O -1.73205 -4 0 0
M  V30 47 O -1.73205 -6 0 0
M  V30 48 O 8.88178e-16 -7 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 48
M  V30 6 1 4 5
M  V30 7 1 4 47
M  V30 8 1 5 6
M  V30 9 1 5 46
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 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 38
M  V30 17 1 11 12
M  V30 18 1 12 19
M  V30 19 2 12 13
M  V30 20 1 13 14
M  V30 21 1 13 16
M  V30 22 2 14 15
M  V30 23 2 16 17
M  V30 24 1 16 37
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 18 25
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 22 23
M  V30 32 1 22 24
M  V30 33 1 25 26
M  V30 34 1 26 31
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 27 36
M  V30 38 1 28 29
M  V30 39 1 28 35
M  V30 40 1 29 30
M  V30 41 1 29 34
M  V30 42 1 30 31
M  V30 43 1 30 32
M  V30 44 1 32 33
M  V30 45 1 38 43
M  V30 46 2 38 39
M  V30 47 1 39 40
M  V30 48 2 40 41
M  V30 49 1 41 42
M  V30 50 1 41 44
M  V30 51 2 42 43
M  V30 52 1 44 45
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
独一味	Common Lamiophlomis	Lamiophlomis rotata [Syn. Phlomis rotata ]
拳参	rhizome of Bistort	Rhizoma Bistortae
山楂叶	Crataegi Folium	-
仙灵脾	all-grass of Longspur epimedium	herba epimedii
香薷	all-grass of Haichow Elsholtzia	Herba Elsholtziae
淫羊藿	Epimrdii Herba	-
淫羊藿根	Shorthorned Epimedium Root	Epimedium brevicornum
玉竹	Fragrant Solomonseal Rhizome	Rhizoma Polygoti Odorati

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7. 相关靶点

基因靶点	靶点位置	参考文献
ATF2	2q31.1	25787271
BGLAP	1q22	31943455
BMP2	20p12.3	25355404
EPHB2	1p36.12	25867119
FOXO1	13q14.11	30051466
MAPK1	22q11.22	25787271
MAPK14	6p21.31	31914584
MAPK3	16p11.2	25787271
MID1	Xp22.2	25355404
RUNX2	6p21.1	25355404

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8. 相关疾病

疾病名称	疾病类型	参考文献
Alveolar Bone Loss	disease	31943455
Myocardial Reperfusion Injury	phenotype	30051466
Parkinsonian Disorders	group	31010422

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