CAS号:40489-17-6-- - 2,5,7-Trihydroxyflavanone-科华智慧

1. 主信息

英文名:	2,5,7-Trihydroxyflavanone
中文名:	-
CAS编号:	40489-17-6
化学分子式：	C₁₅H₁₂O₅
化学分子量：	272.25 g/mol
SMILES：	C1C(=O)C2=C(C=C(C=C2OC1(C3=CC=CC=C3)O)O)O
来源：	-
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

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 32 34 0 1 0 0 0 0 0999 V2000 -0.1884 0.8772 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7778 -0.4857 -1.7716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 -2.9114 0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -1.9632 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 2.7522 -0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 -0.2409 -0.3718 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6102 -1.5073 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 0.0718 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 -0.6058 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 -1.7824 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 0.6596 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 -0.7505 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 1.7899 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4438 -0.8576 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 1.2857 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 1.6496 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 0.3813 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 -0.5731 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 1.5700 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 0.6406 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -2.3880 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -1.4060 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 2.7774 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 -1.8039 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1008 2.0358 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 -1.1316 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0228 0.2770 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5526 -1.2955 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 2.5149 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 0.8623 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 -2.6778 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5945 3.5438 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 26 1 0 0 0 0 3 10 2 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2,5,7-trihydroxy-2-phenyl-3H-chromen-4-one

4.2 InChl

InChI=1S/C15H12O5/c16-10-6-11(17)14-12(18)8-15(19,20-13(14)7-10)9-4-2-1-3-5-9/h1-7,16-17,19H,8H2

4.3 InChlKey

KRSTWHCNVMDXQW-UHFFFAOYSA-N

4.4 Canonical SMILES

C1C(=O)C2=C(C=C(C=C2OC1(C3=CC=CC=C3)O)O)O

4.5 lsomeric SMILES

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 1.5 0.133975 0 0
M  V30 2 C 2.36603 0.633975 0 0
M  V30 3 O 2.36603 1.63397 0 0
M  V30 4 C 3.23205 0.133975 0 0
M  V30 5 C 4.09808 0.633975 0 0
M  V30 6 C 4.9641 0.133975 0 0
M  V30 7 C 4.9641 -0.866025 0 0
M  V30 8 C 4.09808 -1.36603 0 0
M  V30 9 C 3.23205 -0.866025 0 0
M  V30 10 O 2.36603 -1.36603 0 0
M  V30 11 C 1.5 -0.866025 0 0
M  V30 12 C 0.5 -0.866025 0 0
M  V30 13 C 4.44089e-16 -1.73205 0 0
M  V30 14 C -1 -1.73205 0 0
M  V30 15 C -1.5 -0.866025 0 0
M  V30 16 C -1 1.66533e-16 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 O 1 -1.73205 0 0
M  V30 19 O 5.83013 -1.36603 0 0
M  V30 20 O 4.09808 1.63397 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 11
M  V30 2 1 1 2
M  V30 3 2 2 3
M  V30 4 1 2 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 20
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 19
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 11 18
M  V30 17 1 12 17
M  V30 18 2 12 13
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 2 16 17
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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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