CAS号:1775-97-9-黄卡瓦胡椒素 B - Flavokawain B-科华智慧

1. 主信息

英文名:	Flavokawain B
中文名:	黄卡瓦胡椒素 B
CAS编号:	1775-97-9
化学分子式：	C₁₇H₁₆O₄
化学分子量：	284.31 g/mol
SMILES：	COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2)O
来源：	卡瓦胡椒紫苜蓿
结构类型：	简单苯丙素类
其它名称或标识：	flavokavain B flavokavin B flavokawain B

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	20mg	HPLC≥95%	1200	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 37 38 0 0 0 0 0 0 0999 V2000 1.6151 -2.0837 0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1247 1.1238 0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 2.0761 -1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -1.0010 -2.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -0.0070 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 -0.8696 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 1.2244 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3695 -0.4875 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 0.7508 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 1.6065 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -0.4130 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 -0.0524 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 -0.0541 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 -0.3690 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 0.2352 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 -0.0408 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 0.5379 1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 0.2619 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 -3.1900 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9581 0.5511 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 0.2005 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 -1.1946 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 2.5713 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 0.4860 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -0.8879 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 0.2174 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7851 -0.2623 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4681 1.6748 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 0.7587 2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8930 0.2725 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 -4.0630 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 -3.4084 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 -2.9974 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8896 0.7856 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -0.7320 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 0.0269 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7372 0.6592 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one

4.2 InChl

InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+

4.3 InChlKey

QKQLSQLKXBHUSO-CMDGGOBGSA-N

4.4 Canonical SMILES

COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC=CC=C2)O

4.5 lsomeric SMILES

COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=CC=C2)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 -3 0 0
M  V30 2 O 6.9282 -2 0 0
M  V30 3 C 6.06218 -1.5 0 0
M  V30 4 C 5.19615 -2 0 0
M  V30 5 C 4.33013 -1.5 0 0
M  V30 6 C 4.33013 -0.5 0 0
M  V30 7 C 5.19615 6.66134e-16 0 0
M  V30 8 C 6.06218 -0.5 0 0
M  V30 9 O 5.19615 1 0 0
M  V30 10 C 4.33013 1.5 0 0
M  V30 11 C 3.4641 4.44089e-16 0 0
M  V30 12 O 3.4641 1 0 0
M  V30 13 C 2.59808 -0.5 0 0
M  V30 14 C 1.73205 -2.22045e-16 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 C 0.866025 -1.5 0 0
M  V30 17 C 7.69185e-16 -2 0 0
M  V30 18 C -0.866025 -1.5 0 0
M  V30 19 C -0.866025 -0.5 0 0
M  V30 20 C -0 -0 0 0
M  V30 21 O 3.4641 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 21
M  V30 8 1 6 7
M  V30 9 1 6 11
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 2 13 14
M  V30 16 1 14 15
M  V30 17 1 15 20
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 2 19 20
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
凤尾蕨	Nervous Brake	Pteris cretica var. nervosa [Syn. Pteris nervosa ]

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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