CAS号:36052-37-6-山姜素 - Alpinetin-科华智慧

1. 主信息

英文名:	Alpinetin
中文名:	山姜素
CAS编号:	36052-37-6
化学分子式：	C₁₆H₁₄O₄
化学分子量：	270.28 g/mol
SMILES：	COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)O
来源：	草豆蔻姜胡桃楸红叶木姜子
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	alpinetin

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≥98%	150	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 34 36 0 1 0 0 0 0 0999 V2000 -0.5195 0.9449 0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -1.5606 0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -2.6931 0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 3.1515 -0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.2689 -0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7336 -1.4401 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 -0.3732 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -1.6096 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 -0.0518 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 0.8390 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9253 -0.4066 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 2.0258 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -0.7076 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 0.8041 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.7809 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 1.9948 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9184 -0.5074 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5677 1.0043 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 0.3486 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 -2.2751 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -0.4547 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -2.3664 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -1.2675 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 2.9735 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -1.3784 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 1.3167 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7242 0.7570 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5911 -1.0185 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9678 1.6683 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5036 0.5038 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 -1.7367 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 -2.4215 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -3.2545 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 2.9460 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 8 2 0 0 0 0 4 16 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m0/s1

4.3 InChlKey

QQQCWVDPMPFUGF-ZDUSSCGKSA-N

4.4 Canonical SMILES

COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)O

4.5 lsomeric SMILES

COC1=CC(=CC2=C1C(=O)C[C@H](O2)C3=CC=CC=C3)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 3 0 0
M  V30 2 O 4.33013 2.5 0 0
M  V30 3 C 4.33013 1.5 0 0
M  V30 4 C 5.19615 1 0 0
M  V30 5 C 5.19615 -2.66454e-15 0 0
M  V30 6 C 4.33013 -0.5 0 0
M  V30 7 C 3.4641 -1.55431e-15 0 0
M  V30 8 C 3.4641 1 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 O 2.59808 2.5 0 0
M  V30 11 C 1.73205 1 0 0
M  V30 12 C 1.73205 -7.77156e-16 0 0
M  V30 13 O 2.59808 -0.5 0 0
M  V30 14 C 0.866025 -0.5 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C -2.22045e-16 -2 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O 6.06218 -0.5 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 20
M  V30 8 1 6 7
M  V30 9 1 7 13
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 12 14
M  V30 17 1 14 19
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 2 18 19
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

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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