CAS号:70411-27-7-4'-O-Methyltaxifolin - Dihydrotamarixetin-科华智慧

1. 主信息

英文名:	Dihydrotamarixetin
中文名:	4'-O-Methyltaxifolin
CAS编号:	70411-27-7
化学分子式：	C₁₆H₁₄O₇
化学分子量：	318.28 g/mol
SMILES：	COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)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%	4160	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 39 0 1 0 0 0 0 0999 V2000 0.5524 -0.8555 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 2.7257 0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 2.8100 -0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 1.6466 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6847 -0.5696 -0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 -0.5283 -2.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7268 -3.0958 0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 0.3321 0.4758 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3411 1.5599 -0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6109 0.0903 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 1.7206 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 0.4645 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -0.7512 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 -0.1104 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 0.0703 1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 0.4890 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -1.9486 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 -0.3322 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -0.7108 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -1.9273 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8048 -0.1514 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 -0.3527 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4607 -0.5754 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 0.4678 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 1.4729 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 -0.1078 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 0.2259 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -2.8958 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 3.4678 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 -0.6997 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3863 -0.1540 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 2.4139 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9949 -0.6661 -2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 -3.8379 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 0.3993 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 -1.3924 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4999 -0.7612 0.7969 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 29 1 0 0 0 0 3 11 2 0 0 0 0 4 16 1 0 0 0 0 4 32 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 33 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 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 21 2 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 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

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C16H14O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1

4.3 InChlKey

KQNGHARGJDXHKF-JKSUJKDBSA-N

4.4 Canonical SMILES

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

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 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 -9.99201e-16 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 -1.11022e-16 -2 0 0
M  V30 12 O -4.44089e-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 3.33067e-16 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 -8.88178e-16 0 0
M  V30 21 O -1.73205 -3 0 0
M  V30 22 O 1.73205 -2 0 0
M  V30 23 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 23
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 22
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 21
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 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