CAS号:216450-65-6-槐黄醇 - Sophoflavescenol-科华智慧

1. 主信息

英文名:	Sophoflavescenol
中文名:	槐黄醇
CAS编号:	216450-65-6
化学分子式：	C₂₁H₂₀O₆
化学分子量：	368.4 g/mol
SMILES：	CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C
来源：	苦参
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	sophoflavescenol

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%	1600	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 47 49 0 0 0 0 0 0 0999 V2000 0.1397 -0.1543 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 2.1627 0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9923 -2.4329 -1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 3.3214 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 3.3437 0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4195 0.2645 -0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 -1.2815 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -0.1024 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 1.0605 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -2.5349 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 -1.2921 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 1.0540 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 0.9981 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 2.2906 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -0.1266 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 2.1857 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -3.3639 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 0.8053 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 -3.7080 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 0.4289 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 0.9999 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -4.5409 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 -3.2644 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3695 0.2471 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 0.8180 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0706 0.4417 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 2.3799 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 -3.1621 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -2.2991 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1064 -0.1325 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -3.7264 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 0.2721 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 1.2928 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9466 -2.2494 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -4.8508 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 -5.4456 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 -3.9728 2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -2.5374 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 -2.8002 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -4.1349 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 -0.0468 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 0.9709 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 3.1196 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8456 3.3945 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 2.2788 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 1.6710 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 0.0060 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 27 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 14 2 0 0 0 0 6 26 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 21 25 2 0 0 0 0 21 33 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

4.2 InChl

InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3

4.3 InChlKey

VMLJAWUWVVHRNG-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 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 6.66134e-16 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 4.44089e-16 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 -3.4641 -3 0 0
M  V30 14 C -2.59808 -1.5 0 0
M  V30 15 O -2.59808 -2.5 0 0
M  V30 16 C -1.73205 -1 0 0
M  V30 17 C -1.73205 3.33067e-16 0 0
M  V30 18 O -2.59808 0.5 0 0
M  V30 19 C -0.866025 0.5 0 0
M  V30 20 C -0.866025 1.5 0 0
M  V30 21 C -5.55112e-16 2 0 0
M  V30 22 C 0.866025 1.5 0 0
M  V30 23 C 0.866025 0.5 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 O 1.73205 2 0 0
M  V30 26 O -0.866025 -1.5 0 0
M  V30 27 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 27
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 18
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 14
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 1 12 13
M  V30 17 2 14 15
M  V30 18 1 14 16
M  V30 19 2 16 17
M  V30 20 1 16 26
M  V30 21 1 17 18
M  V30 22 1 17 19
M  V30 23 1 19 24
M  V30 24 2 19 20
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 22 23
M  V30 28 1 22 25
M  V30 29 2 23 24
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
槐花	flower bud of Japanese pagodatree	flos Sophorae
苦参	root of Lightyellow sophora	Radix Sophorae flavescentis

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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