CAS号:6758-51-6-异鼠李素-3,7-二-O-β-D-葡萄糖苷 - 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one-科华智慧

1. 主信息

英文名:	5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
中文名:	异鼠李素-3,7-二-O-β-D-葡萄糖苷
CAS编号:	6758-51-6
化学分子式：	C₂₈H₃₂O₁₇
化学分子量：	640.5 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	isorhamnetin 3,7-di-O-beta-D-glucopyranoside isorhamnetin 3,7-di-O-glucopyranoside

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%	3600	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 77 81 0 1 0 0 0 0 0999 V2000 3.6076 -1.9519 -0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3762 -0.5501 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 -0.3489 1.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 -1.1229 -1.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5373 -1.4729 1.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 -2.7769 -1.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8155 0.3565 -1.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4666 1.3027 1.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 0.6223 1.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 0.2702 -2.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -3.4267 -2.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 -0.0139 3.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 0.8961 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2747 -2.5986 1.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -3.7957 0.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 4.5162 -2.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 5.7074 0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 -1.1958 0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9424 -2.4811 -0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5426 0.6341 -0.8831 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6342 0.3310 0.6125 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2555 -0.7034 1.2344 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5526 -2.3309 -1.0422 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4735 -0.2260 -1.5575 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2470 0.3602 1.2585 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8980 -0.6784 0.5318 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1589 -0.1914 -0.7782 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0670 -3.6377 -1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2985 -0.0537 2.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.3065 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 -1.2328 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -1.4583 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 -1.5515 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 0.8112 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9173 -0.2333 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 -0.1185 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5929 -2.4592 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 -2.5764 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8525 2.0936 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 2.7101 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2574 2.6909 1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 3.9240 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 3.9047 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 4.5213 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 3.8411 -3.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6342 -0.4182 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -3.3182 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3536 1.7002 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1049 -0.6484 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 -1.3277 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -1.5632 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8256 -1.2583 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8081 1.3659 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 0.0885 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7263 0.8161 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -4.4216 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 -3.9768 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6677 -1.0796 2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9320 0.6194 3.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 -2.1494 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 -2.0463 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0044 -0.5897 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0505 2.1740 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 1.1968 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9125 1.1873 -2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 0.8372 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 -4.2718 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 -0.2852 4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 -3.3241 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 2.1992 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 2.2306 2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -3.7603 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 4.3598 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 5.9679 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 2.8688 -3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 3.7651 -3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 4.4533 -4.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 60 1 0 0 0 0 6 19 1 0 0 0 0 6 61 1 0 0 0 0 7 20 1 0 0 0 0 7 62 1 0 0 0 0 8 21 1 0 0 0 0 8 63 1 0 0 0 0 9 22 1 0 0 0 0 9 64 1 0 0 0 0 10 24 1 0 0 0 0 10 65 1 0 0 0 0 11 28 1 0 0 0 0 11 67 1 0 0 0 0 12 29 1 0 0 0 0 12 68 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 33 2 0 0 0 0 15 38 1 0 0 0 0 15 72 1 0 0 0 0 16 42 1 0 0 0 0 16 45 1 0 0 0 0 17 44 1 0 0 0 0 17 74 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 36 1 0 0 0 0 31 37 2 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 38 2 0 0 0 0 34 39 1 0 0 0 0 35 36 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 70 1 0 0 0 0 41 43 2 0 0 0 0 41 71 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43 73 1 0 0 0 0 45 75 1 0 0 0 0 45 76 1 0 0 0 0 45 77 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-hydroxy-3-methoxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one

4.2 InChl

InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1

4.3 InChlKey

ZYYJHXKSQKLEBL-QDYVESOYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 -5.5 0 0
M  V30 2 O 4.33013 -4.5 0 0
M  V30 3 C 3.4641 -4 0 0
M  V30 4 C 2.59808 -4.5 0 0
M  V30 5 C 1.73205 -4 0 0
M  V30 6 C 1.73205 -3 0 0
M  V30 7 C 2.59808 -2.5 0 0
M  V30 8 C 3.4641 -3 0 0
M  V30 9 C 2.59808 -1.5 0 0
M  V30 10 C 1.73205 -1 0 0
M  V30 11 C 1.73205 -1.30451e-15 0 0
M  V30 12 O 0.866025 0.5 0 0
M  V30 13 C 2.59808 0.5 0 0
M  V30 14 C 2.59808 1.5 0 0
M  V30 15 C 3.4641 2 0 0
M  V30 16 C 4.33013 1.5 0 0
M  V30 17 C 4.33013 0.5 0 0
M  V30 18 C 3.4641 -8.32667e-16 0 0
M  V30 19 O 3.4641 -1 0 0
M  V30 20 O 5.19615 2 0 0
M  V30 21 C 6.06218 1.5 0 0
M  V30 22 C 6.9282 2 0 0
M  V30 23 C 7.79423 1.5 0 0
M  V30 24 C 7.79423 0.5 0 0
M  V30 25 C 6.9282 1.88738e-15 0 0
M  V30 26 O 6.06218 0.5 0 0
M  V30 27 C 6.9282 -1 0 0
M  V30 28 O 7.79423 -1.5 0 0
M  V30 29 O 8.66025 2.35922e-15 0 0
M  V30 30 O 8.66025 2 0 0
M  V30 31 O 6.9282 3 0 0
M  V30 32 O 1.73205 2 0 0
M  V30 33 O 0.866025 -1.5 0 0
M  V30 34 C 1.53599e-15 -1 0 0
M  V30 35 C -0.866025 -1.5 0 0
M  V30 36 C -1.73205 -1 0 0
M  V30 37 C -1.73205 -4.71845e-16 0 0
M  V30 38 C -0.866025 0.5 0 0
M  V30 39 O 0 0 0 0
M  V30 40 C -0.866025 1.5 0 0
M  V30 41 O -1.73205 2 0 0
M  V30 42 O -2.59808 0.5 0 0
M  V30 43 O -2.59808 -1.5 0 0
M  V30 44 O -0.866025 -2.5 0 0
M  V30 45 O 2.59808 -5.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 45
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 19
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 33
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 32
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 20
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 20 21
M  V30 27 1 21 26
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 22 31
M  V30 31 1 23 24
M  V30 32 1 23 30
M  V30 33 1 24 25
M  V30 34 1 24 29
M  V30 35 1 25 26
M  V30 36 1 25 27
M  V30 37 1 27 28
M  V30 38 1 33 34
M  V30 39 1 34 39
M  V30 40 1 34 35
M  V30 41 1 35 36
M  V30 42 1 35 44
M  V30 43 1 36 37
M  V30 44 1 36 43
M  V30 45 1 37 38
M  V30 46 1 37 42
M  V30 47 1 38 39
M  V30 48 1 38 40
M  V30 49 1 40 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)

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