CAS号:20633-84-5-木犀草素-7-0-芸香糖苷 - Luteolin 7-rutinoside-科华智慧

1. 主信息

英文名:	Luteolin 7-rutinoside
中文名:	木犀草素-7-0-芸香糖苷
CAS编号:	20633-84-5
化学分子式：	C₂₇H₃₀O₁₅
化学分子量：	594.5 g/mol
SMILES：	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
来源：	-
结构类型：	N/A
其它名称或标识：	-

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%	1250	点击购买	-20℃	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 3.1080 0.1039 0.7566 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -4.5058 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -2.1462 0.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 -2.1693 -0.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1142 0.1909 -0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0306 2.4259 0.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4703 2.6167 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -4.1372 1.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 -3.2126 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -4.4495 -2.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 1.7015 0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 6.0578 -0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 5.5638 -0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 -1.8518 1.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9270 -1.7172 0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -1.0254 0.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1026 -1.0887 0.0674 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7169 0.2163 -0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0756 1.4287 0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6412 -3.1099 1.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8736 -3.2838 1.1146 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1154 -3.2164 -0.4286 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5938 -4.4965 -1.0824 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5498 1.3412 0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9258 -4.6036 -0.8938 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9367 -2.2700 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 -5.9352 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 2.9119 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 2.0735 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 4.2469 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 2.5733 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 4.7493 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 3.9067 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 4.4068 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 2.1719 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 3.4305 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 1.1507 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8541 0.1158 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 1.2149 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 -0.8487 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0095 0.2503 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 -0.7814 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 -0.9353 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 -1.2797 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 0.2972 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 1.5175 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -2.1493 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -3.3658 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 -2.3405 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -5.3646 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 1.4299 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 -3.8084 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -2.3599 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 -3.1601 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -6.0055 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 -6.0568 -2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 -6.7753 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 -2.0126 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -0.5958 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 3.3664 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 -4.9900 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -3.2949 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -5.3260 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 1.0371 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 4.8950 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 3.7989 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 6.2932 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 0.0481 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0846 1.9897 -1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8411 0.3115 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 -2.4274 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5880 -1.5103 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 58 1 0 0 0 0 5 18 1 0 0 0 0 5 59 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 60 1 0 0 0 0 8 20 1 0 0 0 0 8 61 1 0 0 0 0 9 22 1 0 0 0 0 9 62 1 0 0 0 0 10 23 1 0 0 0 0 10 63 1 0 0 0 0 11 31 1 0 0 0 0 11 35 1 0 0 0 0 12 32 1 0 0 0 0 12 67 1 0 0 0 0 13 34 2 0 0 0 0 14 40 1 0 0 0 0 14 71 1 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 26 1 0 0 0 0 16 43 1 0 0 0 0 17 18 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 24 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 47 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 25 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 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 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 34 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 41 42 1 0 0 0 0 41 70 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

4.3 InChlKey

MGYBYJXAXUBTQF-FOBVWLSUSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)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 -11.2583 -1.5 0 0
M  V30 2 C -11.2583 -0.5 0 0
M  V30 3 C -12.1244 2.35922e-14 0 0
M  V30 4 C -12.1244 1 0 0
M  V30 5 C -11.2583 1.5 0 0
M  V30 6 C -10.3923 1 0 0
M  V30 7 O -10.3923 2.18714e-14 0 0
M  V30 8 O -9.52628 1.5 0 0
M  V30 9 C -8.66025 1 0 0
M  V30 10 C -7.79423 1.5 0 0
M  V30 11 C -7.79423 2.5 0 0
M  V30 12 C -6.9282 3 0 0
M  V30 13 C -6.06218 2.5 0 0
M  V30 14 C -6.06218 1.5 0 0
M  V30 15 O -6.9282 1 0 0
M  V30 16 O -5.19615 1 0 0
M  V30 17 C -4.33013 1.5 0 0
M  V30 18 C -4.33013 2.5 0 0
M  V30 19 C -3.4641 3 0 0
M  V30 20 C -2.59808 2.5 0 0
M  V30 21 C -2.59808 1.5 0 0
M  V30 22 C -3.4641 1 0 0
M  V30 23 O -1.73205 1 0 0
M  V30 24 C -0.866025 1.5 0 0
M  V30 25 C -0.866025 2.5 0 0
M  V30 26 C -1.73205 3 0 0
M  V30 27 O -1.73205 4 0 0
M  V30 28 C 2.01911e-15 1 0 0
M  V30 29 C 0.866025 1.5 0 0
M  V30 30 C 1.73205 1 0 0
M  V30 31 C 1.73205 -5.27356e-15 0 0
M  V30 32 C 0.866025 -0.5 0 0
M  V30 33 C 0 0 0 0
M  V30 34 O 2.59808 -0.5 0 0
M  V30 35 O 2.59808 1.5 0 0
M  V30 36 O -3.4641 4 0 0
M  V30 37 O -5.19615 3 0 0
M  V30 38 O -6.9282 4 0 0
M  V30 39 O -8.66025 3 0 0
M  V30 40 O -11.2583 2.5 0 0
M  V30 41 O -12.9904 1.5 0 0
M  V30 42 O -12.9904 -0.5 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 42
M  V30 6 1 4 5
M  V30 7 1 4 41
M  V30 8 1 5 6
M  V30 9 1 5 40
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 1 10 15
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 11 39
M  V30 18 1 12 13
M  V30 19 1 12 38
M  V30 20 1 13 14
M  V30 21 1 13 37
M  V30 22 1 14 15
M  V30 23 1 14 16
M  V30 24 1 16 17
M  V30 25 1 17 22
M  V30 26 2 17 18
M  V30 27 1 18 19
M  V30 28 2 19 20
M  V30 29 1 19 36
M  V30 30 1 20 26
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 21 23
M  V30 34 1 23 24
M  V30 35 2 24 25
M  V30 36 1 24 28
M  V30 37 1 25 26
M  V30 38 2 26 27
M  V30 39 1 28 33
M  V30 40 2 28 29
M  V30 41 1 29 30
M  V30 42 2 30 31
M  V30 43 1 30 35
M  V30 44 1 31 32
M  V30 45 1 31 34
M  V30 46 2 32 33
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