CAS号:23627-87-4-三叶豆苷 - Trifolin-科华智慧

1. 主信息

英文名:	Trifolin
中文名:	三叶豆苷
CAS编号:	23627-87-4
化学分子式：	C₂₁H₂₀O₁₁
化学分子量：	448.4 g/mol
SMILES：	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
来源：	罗布麻
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	kaempferol-3-O-galactoside trifolin

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	1mg	HPLC≥98%	1440	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥98%	4000	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 52 55 0 1 0 0 0 0 0999 V2000 -1.3798 2.2437 0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 0.2491 1.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3230 1.0085 -0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 3.3108 0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -0.9230 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 4.4692 -1.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -1.6630 -0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 2.0383 1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 2.6716 0.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5985 -0.6764 -1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 -5.3577 -0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9744 1.2073 -0.5024 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6574 2.7018 -0.5643 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0385 0.4872 0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1667 2.9038 -0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5778 0.8308 0.1675 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7686 4.3751 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4807 -0.0840 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -1.2848 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 0.9288 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 0.5261 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 -0.7548 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 -2.3522 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 1.4096 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 -1.1615 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 -2.4410 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -3.2742 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 1.0007 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 -0.2823 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 -3.4510 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -4.2843 0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 -4.3726 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8809 0.7692 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 3.1923 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 0.7414 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9033 2.4720 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 0.4231 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 4.8442 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 4.9364 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4757 0.0491 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9107 3.1316 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 -1.3440 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0857 3.9568 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 -2.1621 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -1.7349 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 -3.2180 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0597 1.6822 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -3.5092 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 -4.9990 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 2.8475 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 -1.5906 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -5.2682 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 8 20 2 0 0 0 0 9 24 1 0 0 0 0 9 50 1 0 0 0 0 10 29 1 0 0 0 0 10 51 1 0 0 0 0 11 32 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1

4.3 InChlKey

JPUKWEQWGBDDQB-DTGCRPNFSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -3 0 0
M  V30 2 C -1.73205 -4 0 0
M  V30 3 C -2.59808 -4.5 0 0
M  V30 4 C -3.4641 -4 0 0
M  V30 5 C -3.4641 -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 -1.11022e-16 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 -4.44089e-16 0 0
M  V30 17 O -3.4641 -1 0 0
M  V30 18 O -5.19615 2 0 0
M  V30 19 O -1.73205 2 0 0
M  V30 20 O -0.866025 -1.5 0 0
M  V30 21 C -8.32667e-16 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 1.73205 -1 0 0
M  V30 24 C 1.73205 -1.55431e-15 0 0
M  V30 25 C 0.866025 0.5 0 0
M  V30 26 O 0 -0 0 0
M  V30 27 C 0.866025 1.5 0 0
M  V30 28 O 2.22045e-15 2 0 0
M  V30 29 O 2.59808 0.5 0 0
M  V30 30 O 2.59808 -1.5 0 0
M  V30 31 O 0.866025 -2.5 0 0
M  V30 32 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 32
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 20
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 19
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 20 21
M  V30 25 1 21 26
M  V30 26 1 21 22
M  V30 27 1 22 23
M  V30 28 1 22 31
M  V30 29 1 23 24
M  V30 30 1 23 30
M  V30 31 1 24 25
M  V30 32 1 24 29
M  V30 33 1 25 26
M  V30 34 1 25 27
M  V30 35 1 27 28
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
大金钱草	Christina Loosestrife	Lysimachia christinae
杜仲叶	Eucommiae Folium	-
高丛珍珠梅	Tree Falsespiraea	Sorbaria arborea
钩藤	Gambir Plant	Ramulus Uncariae cum Uncis
红车轴草	Red Clover	Trifolium pratense
胡枝子	Shrub Lespedeza	Lespedeza bicolor
鸡子木	Racemose Adina	Sinoadina racemosa [Syn. Adina racemosa ]
金果揽	Tinosporae Radix	-
金钱草	Christi Loosestrife	Herba Glechomae Longitubae
龙胆	Gentiae Radix Et Rhozima	-

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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