CAS号:143724-69-0-3,4',7-三乙酸堪非醇酯 - Kaempferol 3,4',7-triacetate-科华智慧

1. 主信息

英文名:	Kaempferol 3,4',7-triacetate
中文名:	3,4',7-三乙酸堪非醇酯
CAS编号:	143724-69-0
化学分子式：	C₂₁H₁₆O₉
化学分子量：	412.3 g/mol
SMILES：	CC(=O)OC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC(=O)C)O)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	5mg	HPLC≥95%	2080	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 46 48 0 0 0 0 0 0 0999 V2000 -0.6827 0.7425 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -2.4450 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 1.8492 -0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 -2.7332 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -3.2491 -0.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 2.0882 -0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 -2.3625 2.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 1.8724 1.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 0.2577 0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -1.0427 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 0.3067 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 -0.2020 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -1.5325 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -2.0497 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 0.3993 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 -1.4283 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 1.2813 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 0.9003 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6662 -0.4518 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 0.1013 -1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 1.2654 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 0.6691 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 1.8332 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 1.5350 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -2.7769 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7222 2.2789 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 -3.7708 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 1.3268 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7933 3.3192 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7634 2.0181 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 2.3351 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7136 -0.7441 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.5655 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 1.5057 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 0.4341 -2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 2.5066 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 -3.3189 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -3.3349 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 -4.0250 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -4.6820 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1071 3.6548 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4027 4.1780 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6572 2.8912 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0765 2.1378 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5088 1.4107 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6940 2.9892 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 16 1 0 0 0 0 4 37 1 0 0 0 0 5 14 2 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 25 2 0 0 0 0 8 26 2 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 28 30 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[4-(3,7-diacetyloxy-5-hydroxy-4-oxochromen-2-yl)phenyl] acetate

4.2 InChl

InChI=1S/C21H16O9/c1-10(22)27-14-6-4-13(5-7-14)20-21(29-12(3)24)19(26)18-16(25)8-15(28-11(2)23)9-17(18)30-20/h4-9,25H,1-3H3

4.3 InChlKey

DJKUFDVJACBQPB-UHFFFAOYSA-N

4.4 Canonical SMILES

CC(=O)OC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC(=O)C)O)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 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -2.2482e-15 0 0
M  V30 2 C 5.19615 1 0 0
M  V30 3 O 6.06218 1.5 0 0
M  V30 4 O 4.33013 1.5 0 0
M  V30 5 C 3.4641 1 0 0
M  V30 6 C 3.4641 -1.4988e-15 0 0
M  V30 7 C 2.59808 -0.5 0 0
M  V30 8 C 1.73205 -7.49401e-16 0 0
M  V30 9 C 1.73205 1 0 0
M  V30 10 C 2.59808 1.5 0 0
M  V30 11 C 0.866025 -0.5 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 C 2.28452e-17 -2 0 0
M  V30 14 O -4.09821e-16 -3 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -2 0 0
M  V30 17 C -2.59808 -1.5 0 0
M  V30 18 C -2.59808 -0.5 0 0
M  V30 19 C -1.73205 2.52576e-15 0 0
M  V30 20 C -0.866025 -0.5 0 0
M  V30 21 O 0 0 0 0
M  V30 22 O -3.4641 5.05151e-15 0 0
M  V30 23 C -4.33013 -0.5 0 0
M  V30 24 O -5.19615 9.35363e-15 0 0
M  V30 25 C -4.33013 -1.5 0 0
M  V30 26 O -1.73205 -3 0 0
M  V30 27 O 1.73205 -2 0 0
M  V30 28 C 1.73205 -3 0 0
M  V30 29 O 0.866025 -3.5 0 0
M  V30 30 C 2.59808 -3.5 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 21
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 1 12 27
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 1 15 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 16 26
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 18 22
M  V30 25 2 19 20
M  V30 26 1 20 21
M  V30 27 1 22 23
M  V30 28 2 23 24
M  V30 29 1 23 25
M  V30 30 1 27 28
M  V30 31 2 28 29
M  V30 32 1 28 30
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