CAS号:4192-90-9-三叶苷 - Trilobatin-科华智慧

1. 主信息

英文名:	Trilobatin
中文名:	三叶苷
CAS编号:	4192-90-9
化学分子式：	C₂₁H₂₄O₁₀
化学分子量：	436.4 g/mol
SMILES：	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O
来源：	-
结构类型：	查耳酮类/二氢查耳酮类
其它名称或标识：	phloretin-4'-O-glucoside trilobatin

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%	288	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	118	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 55 57 0 1 0 0 0 0 0999 V2000 3.2948 -0.8168 0.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 1.5151 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3922 -1.0195 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8032 -3.3229 -0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 1.4693 -0.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -2.9727 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 1.9772 2.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 2.0801 -2.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6877 3.3571 -0.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7391 -3.3850 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -0.9350 -0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2920 -2.1653 0.1136 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4075 0.3552 0.1301 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8025 -2.0188 -0.2067 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9072 0.3526 -0.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9877 -3.1806 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 1.6859 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 1.7980 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 1.7462 1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 2.0333 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 1.9202 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 1.9723 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 0.9858 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 2.2144 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 1.2097 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 -0.0174 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1435 -0.1813 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -0.9639 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9428 -1.3171 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1773 -2.0997 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9597 -2.2763 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 -0.9284 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4427 -2.3052 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 0.4995 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6343 -1.9784 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 0.3913 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -4.1378 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 -3.2370 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7803 -1.8545 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6672 -3.2110 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8410 1.3590 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 -2.1164 0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 1.7697 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 1.6571 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 0.7394 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 0.1403 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9924 2.0590 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4327 1.4977 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 2.1166 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 2.0121 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1355 0.5591 -1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 -0.8362 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5473 -1.4433 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1856 -2.8438 1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2111 -3.3436 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 21 1 0 0 0 0 7 49 1 0 0 0 0 8 22 1 0 0 0 0 8 50 1 0 0 0 0 9 24 2 0 0 0 0 10 31 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 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 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

4.2 InChl

InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1

4.3 InChlKey

GSTCPEBQYSOEHV-QNDFHXLGSA-N

4.4 Canonical SMILES

C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O

4.5 lsomeric SMILES

C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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 31 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 -2 0 0
M  V30 2 C -5.19615 -3 0 0
M  V30 3 C -6.06218 -3.5 0 0
M  V30 4 C -6.9282 -3 0 0
M  V30 5 C -6.9282 -2 0 0
M  V30 6 C -6.06218 -1.5 0 0
M  V30 7 C -6.06218 -0.5 0 0
M  V30 8 C -5.19615 7.54952e-15 0 0
M  V30 9 C -4.33013 -0.5 0 0
M  V30 10 O -4.33013 -1.5 0 0
M  V30 11 C -3.4641 5.32907e-15 0 0
M  V30 12 C -3.4641 1 0 0
M  V30 13 C -2.59808 1.5 0 0
M  V30 14 C -1.73205 1 0 0
M  V30 15 C -1.73205 3.55271e-15 0 0
M  V30 16 C -2.59808 -0.5 0 0
M  V30 17 O -2.59808 -1.5 0 0
M  V30 18 O -0.866025 1.5 0 0
M  V30 19 C 3.33067e-16 1 0 0
M  V30 20 C 0.866025 1.5 0 0
M  V30 21 C 1.73205 1 0 0
M  V30 22 C 1.73205 -3.33067e-16 0 0
M  V30 23 C 0.866025 -0.5 0 0
M  V30 24 O 0 -0 0 0
M  V30 25 C 0.866025 -1.5 0 0
M  V30 26 O 1.73205 -2 0 0
M  V30 27 O 2.59808 -0.5 0 0
M  V30 28 O 2.59808 1.5 0 0
M  V30 29 O 0.866025 2.5 0 0
M  V30 30 O -4.33013 1.5 0 0
M  V30 31 O -6.06218 -4.5 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 31
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 12 30
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 18
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 18 19
M  V30 23 1 19 24
M  V30 24 1 19 20
M  V30 25 1 20 21
M  V30 26 1 20 29
M  V30 27 1 21 22
M  V30 28 1 21 28
M  V30 29 1 22 23
M  V30 30 1 22 27
M  V30 31 1 23 24
M  V30 32 1 23 25
M  V30 33 1 25 26
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
多穗石柯叶	Manyspike Tanoak Leaf	Lithocarpus polystachyus
秦艽	root of Largeleaf Gentian	Radix Gentiae macrophyllae
筒鞘蛇菰	Involucrate Balanophora	Balanophora involucrata

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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