CAS号:96400-45-2-木犀草素7-二葡萄糖苷酸 - luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]-科华智慧

1. 主信息

英文名:	luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]
中文名:	木犀草素7-二葡萄糖苷酸
CAS编号:	96400-45-2
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)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)O)O
来源：	-
结构类型：	黄酮类
其它名称或标识：	luteolin 7-diglucuronide luteolin 7-O-(glucuronosyl-1-2-glucuronide) luteolin-7-diglucuronide luteolin-7-O-(beta-glucuronyl-1-2-beta-glucuronide)

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	5mg	HPLC≥95%	1152	点击购买	-20℃	现货	-
科华智慧	20mg	HPLC≥95%	2880	点击购买	-20℃	现货	-

回顶

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 -3.5193 -0.8664 1.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 0.4185 -0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 -2.4098 -0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 -3.6843 0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 -0.1827 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 -5.4045 1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 0.0795 2.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6894 2.7206 1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7357 2.6696 -1.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -5.7512 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 2.2227 -3.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -4.1788 -1.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 1.5630 -2.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 0.6181 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 4.0442 1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 4.3954 1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3944 -1.6188 -2.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5258 -0.8707 -0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 -1.8307 0.4271 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9701 -3.2115 1.0658 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5486 -0.2314 0.4536 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0107 -4.2246 0.4403 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2402 0.7878 1.3594 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3483 -1.4131 0.3560 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2691 1.6101 0.5830 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6802 2.1553 -0.7186 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5982 -3.6578 0.3686 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9635 1.0540 -1.4899 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2834 -4.5226 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 1.6231 -2.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 0.6568 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 0.2312 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 1.9403 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 1.0925 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 2.8037 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 2.3738 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 3.2605 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 1.4543 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 2.7041 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7798 0.8425 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9695 -0.1114 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8533 1.2151 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 -0.6891 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1087 0.6372 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2946 -0.3148 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 -1.8880 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -3.1455 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 -1.0022 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 -4.5145 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 1.4479 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 -1.2655 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1699 1.0179 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 2.9899 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 -3.5463 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6464 0.3004 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -4.5645 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -5.1615 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5568 -0.5113 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0370 2.3644 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3418 1.9377 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 -0.7578 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 -6.3354 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 2.2571 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 2.6049 -4.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 3.3601 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7763 4.1397 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1509 -0.4118 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7446 1.9364 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9326 0.9342 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3225 -1.9109 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1405 -0.4915 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 22 1 0 0 0 0 6 57 1 0 0 0 0 7 23 1 0 0 0 0 7 58 1 0 0 0 0 8 25 1 0 0 0 0 8 59 1 0 0 0 0 9 26 1 0 0 0 0 9 60 1 0 0 0 0 10 29 1 0 0 0 0 10 62 1 0 0 0 0 11 30 1 0 0 0 0 11 64 1 0 0 0 0 12 29 2 0 0 0 0 13 30 2 0 0 0 0 14 34 1 0 0 0 0 14 38 1 0 0 0 0 15 35 1 0 0 0 0 15 66 1 0 0 0 0 16 37 2 0 0 0 0 17 43 1 0 0 0 0 17 70 1 0 0 0 0 18 45 1 0 0 0 0 18 71 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 27 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 26 1 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 39 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 65 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 67 1 0 0 0 0 42 44 2 0 0 0 0 42 68 1 0 0 0 0 43 45 2 0 0 0 0 44 45 1 0 0 0 0 44 69 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

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

4.3 InChlKey

PBBVWJQPAZYQDB-DBFWEQBMSA-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)OC5C(C(C(C(O5)C(=O)O)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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=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 45 49 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -7.79423 1.5 0 0
M  V30 2 C -8.66025 1 0 0
M  V30 3 C -9.52628 1.5 0 0
M  V30 4 C -9.52628 2.5 0 0
M  V30 5 C -8.66025 3 0 0
M  V30 6 C -7.79423 2.5 0 0
M  V30 7 C -6.9282 3 0 0
M  V30 8 C -6.9282 4 0 0
M  V30 9 C -6.06218 4.5 0 0
M  V30 10 O -6.06218 5.5 0 0
M  V30 11 C -5.19615 4 0 0
M  V30 12 C -4.33013 4.5 0 0
M  V30 13 C -3.4641 4 0 0
M  V30 14 C -3.4641 3 0 0
M  V30 15 C -4.33013 2.5 0 0
M  V30 16 C -5.19615 3 0 0
M  V30 17 O -6.06218 2.5 0 0
M  V30 18 O -2.59808 2.5 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 C -1.73205 1 0 0
M  V30 21 C -1.73205 -3.9968e-15 0 0
M  V30 22 C -2.59808 -0.5 0 0
M  V30 23 C -3.4641 -7.32747e-15 0 0
M  V30 24 O -3.4641 1 0 0
M  V30 25 C -4.33013 -0.5 0 0
M  V30 26 O -5.19615 -1.02141e-14 0 0
M  V30 27 O -4.33013 -1.5 0 0
M  V30 28 O -2.59808 -1.5 0 0
M  V30 29 O -0.866025 -0.5 0 0
M  V30 30 O -0.866025 1.5 0 0
M  V30 31 C -3.4972e-15 1 0 0
M  V30 32 C 0.866025 1.5 0 0
M  V30 33 C 1.73205 1 0 0
M  V30 34 C 1.73205 5.9952e-15 0 0
M  V30 35 C 0.866025 -0.5 0 0
M  V30 36 O -0 -0 0 0
M  V30 37 C 0.866025 -1.5 0 0
M  V30 38 O 4.996e-15 -2 0 0
M  V30 39 O 1.73205 -2 0 0
M  V30 40 O 2.59808 -0.5 0 0
M  V30 41 O 2.59808 1.5 0 0
M  V30 42 O 0.866025 2.5 0 0
M  V30 43 O -4.33013 5.5 0 0
M  V30 44 O -10.3923 3 0 0
M  V30 45 O -10.3923 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 44
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 43
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 30 31
M  V30 38 1 31 36
M  V30 39 1 31 32
M  V30 40 1 32 33
M  V30 41 1 32 42
M  V30 42 1 33 34
M  V30 43 1 33 41
M  V30 44 1 34 35
M  V30 45 1 34 40
M  V30 46 1 35 36
M  V30 47 1 35 37
M  V30 48 2 37 38
M  V30 49 1 37 39
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型