CAS号:53965-08-5-木犀草素 3',7-二-O-葡糖苷酸 - Luteolin 7,3'-di-O-glucuronide-科华智慧

1. 主信息

英文名:	Luteolin 7,3'-di-O-glucuronide
中文名:	木犀草素 3',7-二-O-葡糖苷酸
CAS编号:	53965-08-5
化学分子式：	C₂₇H₂₆O₁₈
化学分子量：	638.5 g/mol
SMILES：	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)C(=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)

环境要求

货期

说明

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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 -3.7201 1.2404 0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 1.6833 -0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -1.0728 1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 0.4012 -0.9617 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1134 1.4066 -1.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 5.0515 0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 3.6078 -1.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6803 -1.1418 -1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 4.9212 1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 2.3832 0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 4.6680 0.2163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 3.6377 0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 3.4166 2.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 2.1447 -1.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -2.2848 0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8084 -1.2263 -0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -5.6137 0.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 -6.1901 -0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7118 1.2682 -1.1728 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2712 3.8443 0.4858 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2178 2.5488 -0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4621 0.0431 -0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8006 4.0069 0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9142 2.6682 -0.2498 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8017 2.3674 0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0250 0.0194 0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0712 2.6716 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0481 1.4122 -0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4118 3.5078 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 2.7646 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 -2.0323 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 -0.8946 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -1.6932 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 -1.3917 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 -3.3533 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -2.6785 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -2.7117 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 -1.7061 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 -3.9972 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 -4.3408 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5654 -3.2437 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 -3.5288 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3248 -3.0261 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 -5.0155 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 -4.5418 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 1.1468 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 3.7229 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9124 2.8299 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1705 0.0218 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 4.4396 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0929 2.9367 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 2.2808 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -0.1051 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 2.3082 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 1.0692 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4048 0.6293 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 5.7786 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0279 4.4358 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 -1.1645 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 5.1137 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5962 1.6791 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 -0.6670 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -0.7625 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 -3.6113 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 5.4299 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 3.7311 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -4.5548 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1675 -3.6658 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -5.2849 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 -0.3197 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -6.2097 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 31 1 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 19 1 0 0 0 0 5 56 1 0 0 0 0 6 20 1 0 0 0 0 6 57 1 0 0 0 0 7 21 1 0 0 0 0 7 58 1 0 0 0 0 8 22 1 0 0 0 0 8 59 1 0 0 0 0 9 23 1 0 0 0 0 9 60 1 0 0 0 0 10 24 1 0 0 0 0 10 61 1 0 0 0 0 11 29 1 0 0 0 0 11 65 1 0 0 0 0 12 30 1 0 0 0 0 12 66 1 0 0 0 0 13 29 2 0 0 0 0 14 30 2 0 0 0 0 15 36 1 0 0 0 0 15 41 1 0 0 0 0 16 38 1 0 0 0 0 16 70 1 0 0 0 0 17 40 1 0 0 0 0 17 71 1 0 0 0 0 18 44 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 23 27 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 29 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 31 33 1 0 0 0 0 31 35 2 0 0 0 0 32 34 1 0 0 0 0 32 38 2 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 34 37 2 0 0 0 0 34 63 1 0 0 0 0 35 40 1 0 0 0 0 35 64 1 0 0 0 0 36 39 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 43 1 0 0 0 0 39 40 2 0 0 0 0 39 44 1 0 0 0 0 41 45 2 0 0 0 0 42 43 2 0 0 0 0 42 67 1 0 0 0 0 43 68 1 0 0 0 0 44 45 1 0 0 0 0 45 69 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S,4S,5R,6S)-6-[2-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

4.2 InChl

InChI=1S/C27H26O18/c28-9-2-1-7(3-13(9)43-27-21(36)17(32)19(34)23(45-27)25(39)40)12-6-11(30)15-10(29)4-8(5-14(15)42-12)41-26-20(35)16(31)18(33)22(44-26)24(37)38/h1-6,16-23,26-29,31-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1

4.3 InChlKey

OPANBGHBBMSMQC-MWBUVXCNSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=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 45 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 1.5 0 0
M  V30 2 C 4.33013 0.5 0 0
M  V30 3 C 3.4641 -9.76996e-15 0 0
M  V30 4 C 2.59808 0.5 0 0
M  V30 5 C 2.59808 1.5 0 0
M  V30 6 C 3.4641 2 0 0
M  V30 7 C 3.4641 3 0 0
M  V30 8 C 2.59808 3.5 0 0
M  V30 9 C 2.59808 4.5 0 0
M  V30 10 O 1.73205 5 0 0
M  V30 11 C 3.4641 5 0 0
M  V30 12 C 3.4641 6 0 0
M  V30 13 C 4.33013 6.5 0 0
M  V30 14 C 5.19615 6 0 0
M  V30 15 C 5.19615 5 0 0
M  V30 16 C 4.33013 4.5 0 0
M  V30 17 O 4.33013 3.5 0 0
M  V30 18 O 6.06218 6.5 0 0
M  V30 19 C 6.9282 6 0 0
M  V30 20 C 7.79423 6.5 0 0
M  V30 21 C 8.66025 6 0 0
M  V30 22 C 8.66025 5 0 0
M  V30 23 C 7.79423 4.5 0 0
M  V30 24 O 6.9282 5 0 0
M  V30 25 C 7.79423 3.5 0 0
M  V30 26 O 6.9282 3 0 0
M  V30 27 O 8.66025 3 0 0
M  V30 28 O 9.52628 4.5 0 0
M  V30 29 O 9.52628 6.5 0 0
M  V30 30 O 7.79423 7.5 0 0
M  V30 31 O 2.59808 6.5 0 0
M  V30 32 O 1.73205 -5.32907e-15 0 0
M  V30 33 C 0.866025 0.5 0 0
M  V30 34 C 0.866025 1.5 0 0
M  V30 35 C 6.66134e-15 2 0 0
M  V30 36 C -0.866025 1.5 0 0
M  V30 37 C -0.866025 0.5 0 0
M  V30 38 O 0 -0 0 0
M  V30 39 C -1.73205 4.66294e-15 0 0
M  V30 40 O -1.73205 -1 0 0
M  V30 41 O -2.59808 0.5 0 0
M  V30 42 O -1.73205 2 0 0
M  V30 43 O 9.99201e-15 3 0 0
M  V30 44 O 1.73205 2 0 0
M  V30 45 O 3.4641 -1 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 45
M  V30 6 1 4 5
M  V30 7 1 4 32
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 2 9 10
M  V30 14 1 9 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 1 12 31
M  V30 19 2 13 14
M  V30 20 1 14 15
M  V30 21 1 14 18
M  V30 22 2 15 16
M  V30 23 1 16 17
M  V30 24 1 18 19
M  V30 25 1 19 24
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 20 30
M  V30 29 1 21 22
M  V30 30 1 21 29
M  V30 31 1 22 23
M  V30 32 1 22 28
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 2 25 26
M  V30 36 1 25 27
M  V30 37 1 32 33
M  V30 38 1 33 38
M  V30 39 1 33 34
M  V30 40 1 34 35
M  V30 41 1 34 44
M  V30 42 1 35 36
M  V30 43 1 35 43
M  V30 44 1 36 37
M  V30 45 1 36 42
M  V30 46 1 37 38
M  V30 47 1 37 39
M  V30 48 2 39 40
M  V30 49 1 39 41
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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