CAS号:62949-79-5-桑黄酮 - Mulberrin-科华智慧

1. 主信息

英文名:	Mulberrin
中文名:	桑黄酮
CAS编号:	62949-79-5
化学分子式：	C₂₅H₂₆O₆
化学分子量：	422.5 g/mol
SMILES：	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)C
来源：	桑
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methyl-2-buten-1-yl)-4H-chromen-4-one Kuwanon C Mul compoound Mulberrin

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%	960	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	3040	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 57 59 0 0 0 0 0 0 0999 V2000 0.7273 0.4252 -0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 -3.5570 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -3.6333 -0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 0.7248 -0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 0.7313 1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 2.8596 -1.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -0.2196 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -1.6030 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -1.6755 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 0.5713 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 -0.3318 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 -2.4123 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 -2.5247 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 2.0593 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -2.2080 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 -0.0286 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.5036 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4329 -1.4161 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -2.7360 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 2.7367 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 1.0029 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 0.7983 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -2.4344 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 3.4914 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 1.7941 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 1.5894 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 2.0874 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 -2.6725 2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 -1.8174 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 4.1396 2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 3.7555 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 -2.1100 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -3.5116 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 2.4752 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 2.3153 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -1.8717 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 -3.1996 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 2.5937 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 0.4186 -2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 2.1786 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 1.8144 -3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -3.7675 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 1.6202 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 -1.7261 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -3.1389 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 -3.3357 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 -1.4569 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3114 -2.5436 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9714 -0.9529 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 3.9328 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 5.2257 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 3.7647 3.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 3.1620 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 3.5500 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 4.8113 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 0.2140 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 3.1157 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 12 2 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 21 1 0 0 0 0 5 56 1 0 0 0 0 6 27 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-enyl)chromen-4-one

4.2 InChl

InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3

4.3 InChlKey

UWQYBLOHTQWSQD-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.33013 -3.5 0 0
M  V30 2 C 3.4641 -3 0 0
M  V30 3 C 3.4641 -2 0 0
M  V30 4 C 4.33013 -1.5 0 0
M  V30 5 C 4.33013 -0.5 0 0
M  V30 6 C 3.4641 -1.11022e-15 0 0
M  V30 7 C 3.4641 1 0 0
M  V30 8 C 4.33013 1.5 0 0
M  V30 9 C 5.19615 1 0 0
M  V30 10 C 5.19615 -1.77636e-15 0 0
M  V30 11 O 6.06218 -0.5 0 0
M  V30 12 O 4.33013 2.5 0 0
M  V30 13 C 2.59808 1.5 0 0
M  V30 14 O 2.59808 2.5 0 0
M  V30 15 C 1.73205 1 0 0
M  V30 16 C 1.73205 -7.77156e-16 0 0
M  V30 17 O 2.59808 -0.5 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 C 0.866025 -1.5 0 0
M  V30 20 C -2.22045e-16 -2 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 C -0.866025 -0.5 0 0
M  V30 23 C -0 -0 0 0
M  V30 24 O -1.73205 -2 0 0
M  V30 25 O 1.73205 -2 0 0
M  V30 26 C 0.866025 1.5 0 0
M  V30 27 C 0.866025 2.5 0 0
M  V30 28 C 3.10862e-15 3 0 0
M  V30 29 C 4.88498e-15 4 0 0
M  V30 30 C -0.866025 2.5 0 0
M  V30 31 C 2.59808 -3.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 31
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 17
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 13
M  V30 12 1 8 9
M  V30 13 1 8 12
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 2 15 16
M  V30 19 1 15 26
M  V30 20 1 16 17
M  V30 21 1 16 18
M  V30 22 1 18 23
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 19 25
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 21 24
M  V30 29 2 22 23
M  V30 30 1 26 27
M  V30 31 2 27 28
M  V30 32 1 28 29
M  V30 33 1 28 30
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
澳大利亚桑	Japanese Mulberry	Morus australis
木蝴蝶	Indian Trumpetflower Seed	Semen Oroxyli
木棉花	Flower of Common Bombax	Flos Gossampini
木通	Akebia, Clematis stem	Caulis Aristolochiae seu Clematis
三分三	Anisodus Acutangulus C. Y. Wu Et C .Chen Ex C. Che	-
三棱	Common Burreed Tuber	Rhizoma Sparganii
桑白皮	Cortex Mori	-
桑柴灰	Pulvis Lignum Mori	-
桑耳	-	-
桑根	Radix Mori albae	-

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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