CAS号:25615-14-9-山柰酚-3,7-二-O-葡萄糖苷 - Kaempferol 3,7-diglucoside-科华智慧

1. 主信息

英文名:	Kaempferol 3,7-diglucoside
中文名:	山柰酚-3,7-二-O-葡萄糖苷
CAS编号:	25615-14-9
化学分子式：	C₂₇H₃₀O₁₆
化学分子量：	610.5 g/mol
SMILES：	C1=CC(=CC=C1C2=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：	玉簪
结构类型：	黄酮醇类/二氢黄酮醇类
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	5mg	HPLC≥98%	2240	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	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 73 77 0 1 0 0 0 0 0999 V2000 3.0325 1.9125 -0.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 0.0531 0.7791 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 -0.1507 -1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -1.1886 -1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 2.5733 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 4.1251 1.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7073 -0.7494 0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7152 1.4224 2.3059 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 -0.1573 -0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0718 -1.0444 -1.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 3.4787 0.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 1.8596 2.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -1.9191 -0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 1.3665 -2.4916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 1.8508 -2.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 -5.0246 2.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 2.0941 0.4742 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8417 3.2879 0.5481 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5238 -0.0083 0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8923 0.4309 1.6968 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2898 1.0448 -0.5168 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3981 2.8198 0.7465 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5658 -0.8847 -0.4313 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4934 1.0071 1.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8146 0.7205 -0.2810 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1768 -0.2527 -0.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4157 3.9861 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 1.3443 2.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -0.4774 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 -0.8027 -1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -0.0129 -1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 0.3826 -1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -1.5440 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 -1.1485 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -1.5458 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 0.3348 -2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 0.7338 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 -2.4561 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -2.2060 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 -3.5702 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8295 -3.0691 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -4.4334 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -4.1828 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 1.6443 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 3.8829 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8435 0.8591 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8483 -0.4247 2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 1.3922 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 2.3090 1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 -1.8874 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5393 1.9237 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 0.2219 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 0.6632 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 4.7130 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 4.4893 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 0.4541 3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 2.0971 3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 3.2452 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 3.6075 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2878 -0.1707 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7543 2.1886 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -0.8128 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1337 -0.1637 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -2.4312 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 4.2360 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 1.1855 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5081 0.9094 -2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 -1.3491 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -3.7784 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2039 2.0362 -3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 -2.8698 3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 -5.2974 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -5.7392 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 26 1 0 0 0 0 4 30 1 0 0 0 0 5 17 1 0 0 0 0 5 58 1 0 0 0 0 6 18 1 0 0 0 0 6 59 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 21 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 27 1 0 0 0 0 11 65 1 0 0 0 0 12 28 1 0 0 0 0 12 66 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 32 2 0 0 0 0 15 37 1 0 0 0 0 15 70 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 46 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 27 1 0 0 0 0 22 49 1 0 0 0 0 23 26 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 52 1 0 0 0 0 26 53 1 0 0 0 0 27 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 32 1 0 0 0 0 29 33 2 0 0 0 0 30 35 1 0 0 0 0 30 36 2 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 37 2 0 0 0 0 33 38 1 0 0 0 0 34 35 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 68 1 0 0 0 0 40 42 2 0 0 0 0 40 69 1 0 0 0 0 41 43 2 0 0 0 0 41 71 1 0 0 0 0 42 43 1 0 0 0 0 42 72 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-hydroxyphenyl)-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/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1

4.3 InChlKey

XFFQVRFGLSBFON-DEFKTLOSSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=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

C1=CC(=CC=C1C2=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 43 47 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -3 0 0
M  V30 2 C 3.4641 -4 0 0
M  V30 3 C 2.59808 -4.5 0 0
M  V30 4 C 1.73205 -4 0 0
M  V30 5 C 1.73205 -3 0 0
M  V30 6 C 2.59808 -2.5 0 0
M  V30 7 C 2.59808 -1.5 0 0
M  V30 8 C 1.73205 -1 0 0
M  V30 9 C 1.73205 -1.88738e-15 0 0
M  V30 10 O 0.866025 0.5 0 0
M  V30 11 C 2.59808 0.5 0 0
M  V30 12 C 2.59808 1.5 0 0
M  V30 13 C 3.4641 2 0 0
M  V30 14 C 4.33013 1.5 0 0
M  V30 15 C 4.33013 0.5 0 0
M  V30 16 C 3.4641 -3.55271e-15 0 0
M  V30 17 O 3.4641 -1 0 0
M  V30 18 O 5.19615 2 0 0
M  V30 19 C 6.06218 1.5 0 0
M  V30 20 C 6.9282 2 0 0
M  V30 21 C 7.79423 1.5 0 0
M  V30 22 C 7.79423 0.5 0 0
M  V30 23 C 6.9282 -7.10543e-15 0 0
M  V30 24 O 6.06218 0.5 0 0
M  V30 25 C 6.9282 -1 0 0
M  V30 26 O 7.79423 -1.5 0 0
M  V30 27 O 8.66025 -1.06581e-14 0 0
M  V30 28 O 8.66025 2 0 0
M  V30 29 O 6.9282 3 0 0
M  V30 30 O 1.73205 2 0 0
M  V30 31 O 0.866025 -1.5 0 0
M  V30 32 C 1.66533e-16 -1 0 0
M  V30 33 C -0.866025 -1.5 0 0
M  V30 34 C -1.73205 -1 0 0
M  V30 35 C -1.73205 1.11022e-16 0 0
M  V30 36 C -0.866025 0.5 0 0
M  V30 37 O 0 -0 0 0
M  V30 38 C -0.866025 1.5 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 2.59808 -5.5 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 43
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 17
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 8 31
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 30
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 29
M  V30 29 1 21 22
M  V30 30 1 21 28
M  V30 31 1 22 23
M  V30 32 1 22 27
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 25 26
M  V30 36 1 31 32
M  V30 37 1 32 37
M  V30 38 1 32 33
M  V30 39 1 33 34
M  V30 40 1 33 42
M  V30 41 1 34 35
M  V30 42 1 34 41
M  V30 43 1 35 36
M  V30 44 1 35 40
M  V30 45 1 36 37
M  V30 46 1 36 38
M  V30 47 1 38 39
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