CAS号:52328-97-9-四甲基姜黄素 - Tetramethylcurcumin-科华智慧

1. 主信息

英文名:	Tetramethylcurcumin
中文名:	四甲基姜黄素
CAS编号:	52328-97-9
化学分子式：	C₂₅H₂₈O₆
化学分子量：	424.5 g/mol
SMILES：	CC(C)(C(=O)C=CC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CC(=C(C=C2)OC)OC
来源：	-
结构类型：	其他酚类化合物
其它名称或标识：	FLLL 31 FLLL-31 FLLL31

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%	768	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 59 60 0 0 0 0 0 0 0999 V2000 0.5841 -2.6879 2.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 -2.6894 -2.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 1.7675 -2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 1.7679 2.1658 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5833 2.6361 -0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5826 2.6368 0.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -3.4571 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 -4.3588 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -4.3602 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 -2.6103 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 -2.6108 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -1.7002 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 -1.7003 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 -0.9350 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 -0.9352 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 -0.0004 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 -0.0004 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 0.4499 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 0.4500 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 0.4346 1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 0.4348 -1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 1.3354 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 1.3358 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 1.7704 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6082 1.7709 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 1.3199 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5854 1.3203 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 1.2757 -3.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 1.2761 3.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 3.0315 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5366 3.0323 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -4.9079 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 -5.0955 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6742 -3.7939 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -5.0969 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 -3.7961 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 -4.9093 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 -1.7005 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -1.7001 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -0.9819 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 -0.9825 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 0.1220 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 0.1222 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 0.0923 2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5894 0.0924 -2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 1.6149 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3061 1.6152 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 1.7162 -4.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 1.6061 -2.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 0.1891 -3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 1.7168 4.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 1.6064 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 0.1895 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2364 3.7190 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1256 2.1795 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 3.5853 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2357 3.7200 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1255 2.1804 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0655 3.5860 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 24 1 0 0 0 0 5 30 1 0 0 0 0 6 25 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 21 27 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1E,6E)-1,7-bis(3,4-dimethoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione

4.2 InChl

InChI=1S/C25H28O6/c1-25(2,23(26)13-9-17-7-11-19(28-3)21(15-17)30-5)24(27)14-10-18-8-12-20(29-4)22(16-18)31-6/h7-16H,1-6H3/b13-9+,14-10+

4.3 InChlKey

VMMZAMVBGQWOHT-UTLPMFLDSA-N

4.4 Canonical SMILES

CC(C)(C(=O)C=CC1=CC(=C(C=C1)OC)OC)C(=O)C=CC2=CC(=C(C=C2)OC)OC

4.5 lsomeric SMILES

CC(C(=O)/C=C/C1=CC(=C(C=C1)OC)OC)(C(=O)/C=C/C2=CC(=C(C=C2)OC)OC)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.83013 -1.36603 0 0
M  V30 2 C 4.33013 -0.5 0 0
M  V30 3 C 5.19615 -1 0 0
M  V30 4 C 4.83013 0.366025 0 0
M  V30 5 O 4.33013 1.23205 0 0
M  V30 6 C 5.83013 0.366025 0 0
M  V30 7 C 6.33013 -0.5 0 0
M  V30 8 C 7.33013 -0.5 0 0
M  V30 9 C 7.83013 -1.36603 0 0
M  V30 10 C 8.83013 -1.36603 0 0
M  V30 11 C 9.33013 -0.5 0 0
M  V30 12 C 8.83013 0.366025 0 0
M  V30 13 C 7.83013 0.366025 0 0
M  V30 14 O 10.3301 -0.5 0 0
M  V30 15 C 10.8301 -1.36603 0 0
M  V30 16 O 9.33013 -2.23205 0 0
M  V30 17 C 10.3301 -2.23205 0 0
M  V30 18 C 3.4641 8.88178e-16 0 0
M  V30 19 O 3.4641 1 0 0
M  V30 20 C 2.59808 -0.5 0 0
M  V30 21 C 1.73205 4.44089e-16 0 0
M  V30 22 C 0.866025 -0.5 0 0
M  V30 23 C 0.866025 -1.5 0 0
M  V30 24 C 2.55351e-15 -2 0 0
M  V30 25 C -0.866025 -1.5 0 0
M  V30 26 C -0.866025 -0.5 0 0
M  V30 27 C 0 0 0 0
M  V30 28 O -1.73205 -2 0 0
M  V30 29 C -2.59808 -1.5 0 0
M  V30 30 O 3.33067e-15 -3 0 0
M  V30 31 C -0.866025 -3.5 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 2 4
M  V30 4 1 2 18
M  V30 5 2 4 5
M  V30 6 1 4 6
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 1 8 13
M  V30 10 2 8 9
M  V30 11 1 9 10
M  V30 12 2 10 11
M  V30 13 1 10 16
M  V30 14 1 11 12
M  V30 15 1 11 14
M  V30 16 2 12 13
M  V30 17 1 14 15
M  V30 18 1 16 17
M  V30 19 2 18 19
M  V30 20 1 18 20
M  V30 21 2 20 21
M  V30 22 1 21 22
M  V30 23 1 22 27
M  V30 24 2 22 23
M  V30 25 1 23 24
M  V30 26 2 24 25
M  V30 27 1 24 30
M  V30 28 1 25 26
M  V30 29 1 25 28
M  V30 30 2 26 27
M  V30 31 1 28 29
M  V30 32 1 30 31
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