CAS号:79995-67-8-艾纳香素 B - Blumeatin B-科华智慧

1. 主信息

英文名:	Blumeatin B
中文名:	艾纳香素 B
CAS编号:	79995-67-8
化学分子式：	C₁₇H₁₆O₇
化学分子量：	332.3 g/mol
SMILES：	COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	4800	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 40 42 0 1 0 0 0 0 0999 V2000 0.3453 -0.7090 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 2.8050 0.2027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 3.0740 -0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 2.0713 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 -2.6605 0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8977 -0.8453 -0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2601 -0.6770 -2.3457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 0.4267 0.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0306 1.6887 -0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8767 0.0852 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 1.9494 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 0.7479 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -0.5120 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 0.8674 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -0.1421 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 0.0012 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -1.6581 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 -1.5419 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 -0.2816 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 -0.4552 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -0.3118 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5765 -0.5401 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0765 -2.4700 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6682 -0.9122 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 0.5692 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 1.5966 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7717 -0.0900 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2966 0.1768 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 -2.6427 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5328 3.5673 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5589 -0.1307 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 -0.3603 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 2.7967 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 -0.8802 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 -1.9415 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 -1.9837 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5360 -3.4637 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7118 0.0579 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3180 -1.7125 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6934 -1.1654 0.8026 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 9 1 0 0 0 0 2 30 1 0 0 0 0 3 11 2 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 20 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one

4.2 InChl

InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,16-19,21H,1-2H3/t16-,17+/m0/s1

4.3 InChlKey

SVPNMFZMHPLGRR-DLBZAZTESA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O

4.5 lsomeric SMILES

COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)OC)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 1 0 0
M  V30 2 O 4.33013 1.5 0 0
M  V30 3 C 3.4641 1 0 0
M  V30 4 C 3.4641 -1.11022e-15 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 1.73205 -1.22125e-15 0 0
M  V30 7 C 1.73205 1 0 0
M  V30 8 C 2.59808 1.5 0 0
M  V30 9 C 0.866025 -0.5 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 3.33067e-16 -2 0 0
M  V30 12 O 2.22045e-16 -3 0 0
M  V30 13 C -0.866025 -1.5 0 0
M  V30 14 C -1.73205 -2 0 0
M  V30 15 C -2.59808 -1.5 0 0
M  V30 16 C -2.59808 -0.5 0 0
M  V30 17 C -1.73205 -1.88738e-15 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 O -0 -0 0 0
M  V30 20 O -3.4641 -4.66294e-15 0 0
M  V30 21 C -4.33013 -0.5 0 0
M  V30 22 O -1.73205 -3 0 0
M  V30 23 O 1.73205 -2 0 0
M  V30 24 O 4.33013 -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 1 4 24
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 19
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 10 23
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 13 18
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 14 22
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 16 20
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 20 21
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