CAS号:3316-46-9-4‘，5，7-三乙酰基黄酮 - Apigenin triacetate-科华智慧

1. 主信息

英文名:	Apigenin triacetate
中文名:	4‘，5，7-三乙酰基黄酮
CAS编号:	3316-46-9
化学分子式：	C₂₁H₁₆O₈
化学分子量：	396.3 g/mol
SMILES：	CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C
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)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	3360	点击购买	-20℃	现货	-
科华智慧	5mg	98%	1600	点击购买	-20℃	现货	-
科华智慧	25mg	98%	4000	点击购买	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 45 47 0 0 0 0 0 0 0999 V2000 0.1367 0.6571 -0.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 -2.1412 -0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1954 2.5851 -0.7304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -3.1170 -0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4570 0.7596 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 -1.9736 1.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2359 2.6843 1.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6288 -0.2860 1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -0.7960 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 0.4665 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -0.4560 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 -0.9303 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 -1.9796 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -0.1380 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -1.7214 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 1.6052 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 1.4753 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 0.2104 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -1.0368 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 1.0644 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -0.7354 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 1.3659 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 0.4660 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 -2.5785 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5599 3.1259 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 -3.9147 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4186 4.3394 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1334 0.3146 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5846 0.6848 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -2.5889 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 2.5914 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 0.1154 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -1.9725 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 1.7803 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 -1.4381 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 2.3028 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 -4.6489 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 -4.2434 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7322 -3.8324 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 5.0963 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6912 4.7550 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 4.0614 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6855 1.7716 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1016 0.3288 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0367 0.2121 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 13 2 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 28 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[4-(5,7-diacetyloxy-4-oxochromen-2-yl)phenyl] acetate

4.2 InChl

InChI=1S/C21H16O8/c1-11(22)26-15-6-4-14(5-7-15)18-10-17(25)21-19(28-13(3)24)8-16(27-12(2)23)9-20(21)29-18/h4-10H,1-3H3

4.3 InChlKey

IVXFOQQPPONQTB-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 2 0 0
M  V30 2 C 6.9282 3 0 0
M  V30 3 O 7.79423 3.5 0 0
M  V30 4 O 6.06218 3.5 0 0
M  V30 5 C 5.19615 3 0 0
M  V30 6 C 5.19615 2 0 0
M  V30 7 C 4.33013 1.5 0 0
M  V30 8 C 3.4641 2 0 0
M  V30 9 C 3.4641 3 0 0
M  V30 10 C 4.33013 3.5 0 0
M  V30 11 C 2.59808 1.5 0 0
M  V30 12 C 2.59808 0.5 0 0
M  V30 13 C 1.73205 -1.66533e-16 0 0
M  V30 14 O 1.73205 -1 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 O 1.73205 2 0 0
M  V30 18 C 1.08047e-15 2 0 0
M  V30 19 C -0.866025 1.5 0 0
M  V30 20 C -0.866025 0.5 0 0
M  V30 21 C 0 0 0 0
M  V30 22 O -1.8725e-15 -1 0 0
M  V30 23 C -0.866025 -1.5 0 0
M  V30 24 O -1.73205 -1 0 0
M  V30 25 C -0.866025 -2.5 0 0
M  V30 26 O -1.73205 2 0 0
M  V30 27 C -2.59808 1.5 0 0
M  V30 28 O -3.4641 2 0 0
M  V30 29 C -2.59808 0.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 10
M  V30 6 2 5 6
M  V30 7 1 6 7
M  V30 8 2 7 8
M  V30 9 1 8 9
M  V30 10 1 8 11
M  V30 11 2 9 10
M  V30 12 1 11 17
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 2 13 14
M  V30 16 1 13 15
M  V30 17 1 15 21
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 16 18
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 1 19 26
M  V30 24 2 20 21
M  V30 25 1 21 22
M  V30 26 1 22 23
M  V30 27 2 23 24
M  V30 28 1 23 25
M  V30 29 1 26 27
M  V30 30 2 27 28
M  V30 31 1 27 29
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