CAS号:40437-72-7-百蕊草素I; 山柰酚-3-葡萄糖鼠李糖苷

1. 主信息

英文名:	Kaempferol-3-glucorhamnoside
中文名:	百蕊草素I; 山柰酚-3-葡萄糖鼠李糖苷
CAS编号:	40437-72-7
化学分子式：	C₂₇H₃₀O₁₅
化学分子量：	594.5 g/mol
SMILES：	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
来源：	-
结构类型：	-
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	10mg	HPLC≥98%	560	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	960	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 2.4613 1.4548 -0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 2.4691 0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 -0.8461 0.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 0.7600 -1.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 2.5367 -2.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 4.7041 -2.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 1.8289 0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 -0.3156 2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 -2.9089 1.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 5.0514 1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 -1.6093 0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -1.7249 -1.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 -4.3385 -1.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 -6.3464 0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1188 4.2194 1.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 1.2575 -1.0213 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4908 2.4022 -2.0352 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0732 3.7222 -1.3858 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3991 0.3791 -0.0184 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1034 1.2017 -0.3102 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4401 0.6713 1.0622 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2676 3.5510 -0.6582 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3997 -0.5050 1.2425 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6390 -1.8245 1.3746 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6058 -1.9701 0.2549 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6548 4.8002 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 -3.2232 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -0.4135 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 -0.4482 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -1.6935 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 -2.9223 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 0.7741 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 -2.8149 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -4.1788 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 -3.9655 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 1.6865 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 1.0192 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -5.3283 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7703 -5.2221 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4012 2.8441 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 2.1768 2.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 3.0893 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 0.3297 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 2.1811 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 4.0559 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 0.3308 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 0.5162 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 0.9156 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 3.3577 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 -0.5511 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 -1.8711 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1006 -2.0394 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 4.6410 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 5.6729 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 -3.2880 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -4.1327 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -3.1879 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 1.6881 -2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 4.4287 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6203 1.6336 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5495 -0.2529 3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9927 -2.8838 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 5.8455 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -3.8852 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 1.5113 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9362 0.3202 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -6.3071 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 3.5510 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 2.3570 3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 -3.4790 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 -7.1256 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0985 4.2273 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 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 18 1 0 0 0 0 6 59 1 0 0 0 0 7 21 1 0 0 0 0 7 60 1 0 0 0 0 8 23 1 0 0 0 0 8 61 1 0 0 0 0 9 24 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 20 1 0 0 0 0 16 43 1 0 0 0 0 17 18 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 21 1 0 0 0 0 19 46 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 26 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 27 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-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)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+/m1/s1

4.3 InChlKey

OHOBPOYHROOXEI-OVNVQJKQSA-N

4.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O

4.5 lsomeric SMILES

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)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 3.4641 7 0 0
M  V30 2 C 3.4641 6 0 0
M  V30 3 C 4.33013 5.5 0 0
M  V30 4 C 4.33013 4.5 0 0
M  V30 5 C 3.4641 4 0 0
M  V30 6 C 2.59808 4.5 0 0
M  V30 7 O 2.59808 5.5 0 0
M  V30 8 O 1.73205 4 0 0
M  V30 9 C 0.866025 4.5 0 0
M  V30 10 C 0.866025 5.5 0 0
M  V30 11 C 5.54257e-15 6 0 0
M  V30 12 C -0.866025 5.5 0 0
M  V30 13 O -0.866025 4.5 0 0
M  V30 14 C 3.473e-15 4 0 0
M  V30 15 O 1.99413e-15 3 0 0
M  V30 16 C -0.866025 2.5 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 O -1.73205 1 0 0
M  V30 19 C -2.59808 1.5 0 0
M  V30 20 C -3.4641 1 0 0
M  V30 21 C -4.33013 1.5 0 0
M  V30 22 C -4.33013 2.5 0 0
M  V30 23 C -3.4641 3 0 0
M  V30 24 C -2.59808 2.5 0 0
M  V30 25 C -1.73205 3 0 0
M  V30 26 O -1.73205 4 0 0
M  V30 27 O -3.4641 4 0 0
M  V30 28 O -5.19615 1 0 0
M  V30 29 C -7.54388e-17 1 0 0
M  V30 30 C 0.866025 1.5 0 0
M  V30 31 C 1.73205 1 0 0
M  V30 32 C 1.73205 -6.66134e-16 0 0
M  V30 33 C 0.866025 -0.5 0 0
M  V30 34 C 0 -0 0 0
M  V30 35 O 2.59808 -0.5 0 0
M  V30 36 C -1.73205 6 0 0
M  V30 37 O -1.73205 7 0 0
M  V30 38 O 6.57736e-15 7 0 0
M  V30 39 O 1.73205 6 0 0
M  V30 40 O 3.4641 3 0 0
M  V30 41 O 5.19615 4 0 0
M  V30 42 O 5.19615 6 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 40
M  V30 10 1 6 7
M  V30 11 1 6 8
M  V30 12 1 8 9
M  V30 13 1 9 14
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 10 39
M  V30 17 1 11 12
M  V30 18 1 11 38
M  V30 19 1 12 13
M  V30 20 1 12 36
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 25
M  V30 25 2 16 17
M  V30 26 1 17 18
M  V30 27 1 17 29
M  V30 28 1 18 19
M  V30 29 1 19 24
M  V30 30 2 19 20
M  V30 31 1 20 21
M  V30 32 2 21 22
M  V30 33 1 21 28
M  V30 34 1 22 23
M  V30 35 2 23 24
M  V30 36 1 23 27
M  V30 37 1 24 25
M  V30 38 2 25 26
M  V30 39 1 29 34
M  V30 40 2 29 30
M  V30 41 1 30 31
M  V30 42 2 31 32
M  V30 43 1 32 33
M  V30 44 1 32 35
M  V30 45 2 33 34
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