CAS号:142451-65-8-山奈酚-3-O-葡萄糖(1-2)鼠李糖苷 - Kaempferol-3-O-glucosyl(1-2)rhamnoside-科华智慧

1. 主信息

英文名:	Kaempferol-3-O-glucosyl(1-2)rhamnoside
中文名:	山奈酚-3-O-葡萄糖(1-2)鼠李糖苷
CAS编号:	142451-65-8
化学分子式：	C₂₇H₃₀O₁₅
化学分子量：	594.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
来源：	-
结构类型：	-
其它名称或标识：	kaempferol-3-O-glucosyl(1-2)rhamnoside kemp-Glu-Rham kempferol-3-O-glucosyl(1-2)rhamnoside

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%	1760	点击购买	2-8℃	现货	-

回顶

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 -2.8776 -0.4441 -0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -2.2235 0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 0.2997 -2.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 1.5022 -1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 2.0550 -0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 2.9544 -3.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7945 -1.1964 1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 -4.0775 1.8886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -4.8703 2.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 -3.0340 0.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 0.9781 1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 -0.3744 -2.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -1.9092 -2.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8699 -1.7357 0.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 5.1917 3.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 0.7322 -0.6068 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8420 1.9218 -1.1783 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5661 -1.3342 0.4142 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0905 1.7442 -2.6767 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8340 -2.1141 0.7618 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5520 -3.1993 1.8011 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8041 0.4623 -1.4201 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3297 -4.0320 1.4139 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7716 1.4298 -3.3964 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1484 -3.1279 1.0538 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0462 -3.9327 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 1.0998 -4.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 1.0191 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 1.4188 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 0.0262 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -0.4483 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 2.4074 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 0.0553 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1408 -1.3869 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9094 -0.3770 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 1.9842 2.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3706 3.7667 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -1.8181 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 -1.3142 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 2.9197 3.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 4.7022 2.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 4.2788 2.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 0.9895 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 2.8500 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 -0.7724 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 0.9453 -2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 -2.5565 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 -2.7566 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -0.5058 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5861 -4.6853 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 2.2954 -3.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 -2.5417 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2013 -4.4968 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -4.6287 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 0.8209 -5.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 1.9472 -5.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 0.2403 -4.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 2.8049 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 2.7844 -4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 -0.7921 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4593 -4.7614 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7286 -4.2991 3.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -2.4416 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 0.0148 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 0.9281 2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 4.1118 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 -2.5482 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 2.5835 3.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 5.7580 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -1.5483 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2972 -2.3821 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 6.0819 3.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 17 1 0 0 0 0 5 58 1 0 0 0 0 6 19 1 0 0 0 0 6 59 1 0 0 0 0 7 20 1 0 0 0 0 7 60 1 0 0 0 0 8 21 1 0 0 0 0 8 61 1 0 0 0 0 9 23 1 0 0 0 0 9 62 1 0 0 0 0 10 26 1 0 0 0 0 10 63 1 0 0 0 0 11 29 1 0 0 0 0 11 33 1 0 0 0 0 12 30 2 0 0 0 0 13 34 1 0 0 0 0 13 70 1 0 0 0 0 14 39 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 22 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 20 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 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 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 27 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 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 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 64 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 2 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 40 42 2 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

4.2 InChl

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

4.3 InChlKey

BCNBWICEIXAVQF-DLVIKRKZSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 4.33013 -0.5 0 0
M  V30 2 C 3.4641 8.88178e-16 0 0
M  V30 3 C 2.59808 -0.5 0 0
M  V30 4 C 1.73205 5.55112e-16 0 0
M  V30 5 C 1.73205 1 0 0
M  V30 6 C 2.59808 1.5 0 0
M  V30 7 O 3.4641 1 0 0
M  V30 8 O 2.59808 2.5 0 0
M  V30 9 C 3.4641 3 0 0
M  V30 10 C 3.4641 4 0 0
M  V30 11 O 4.33013 4.5 0 0
M  V30 12 C 5.19615 4 0 0
M  V30 13 C 6.06218 4.5 0 0
M  V30 14 C 6.9282 4 0 0
M  V30 15 C 6.9282 3 0 0
M  V30 16 C 6.06218 2.5 0 0
M  V30 17 C 5.19615 3 0 0
M  V30 18 C 4.33013 2.5 0 0
M  V30 19 O 4.33013 1.5 0 0
M  V30 20 O 6.06218 1.5 0 0
M  V30 21 O 7.79423 4.5 0 0
M  V30 22 C 2.59808 4.5 0 0
M  V30 23 C 1.73205 4 0 0
M  V30 24 C 0.866025 4.5 0 0
M  V30 25 C 0.866025 5.5 0 0
M  V30 26 C 1.73205 6 0 0
M  V30 27 C 2.59808 5.5 0 0
M  V30 28 O -2.66454e-15 6 0 0
M  V30 29 O 0.866025 1.5 0 0
M  V30 30 C 7.21645e-16 1 0 0
M  V30 31 C -0.866025 1.5 0 0
M  V30 32 C -1.73205 1 0 0
M  V30 33 C -1.73205 1.33227e-15 0 0
M  V30 34 C -0.866025 -0.5 0 0
M  V30 35 O -0 -0 0 0
M  V30 36 C -0.866025 -1.5 0 0
M  V30 37 O -1.73205 -2 0 0
M  V30 38 O -2.59808 -0.5 0 0
M  V30 39 O -2.59808 1.5 0 0
M  V30 40 O -0.866025 2.5 0 0
M  V30 41 O 0.866025 -0.5 0 0
M  V30 42 O 2.59808 -1.5 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 29
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 18
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 22
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 2 12 13
M  V30 20 1 13 14
M  V30 21 2 14 15
M  V30 22 1 14 21
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 16 20
M  V30 26 1 17 18
M  V30 27 2 18 19
M  V30 28 1 22 27
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 25 26
M  V30 33 1 25 28
M  V30 34 2 26 27
M  V30 35 1 29 30
M  V30 36 1 30 35
M  V30 37 1 30 31
M  V30 38 1 31 32
M  V30 39 1 31 40
M  V30 40 1 32 33
M  V30 41 1 32 39
M  V30 42 1 33 34
M  V30 43 1 33 38
M  V30 44 1 34 35
M  V30 45 1 34 36
M  V30 46 1 36 37
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