CAS号:36062-04-1-四氢姜黄素 - Tetrahydrocurcumin-科华智慧

1. 主信息

英文名:	Tetrahydrocurcumin
中文名:	四氢姜黄素
CAS编号:	36062-04-1
化学分子式：	C₂₁H₂₄O₆
化学分子量：	372.4 g/mol
SMILES：	COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O
来源：	姜黄
结构类型：	简单酚类化合物
其它名称或标识：	1,7-bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanedione tetrahydrocurcumin

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%	160	点击购买	2-8℃	现货	-
科华智慧	1g	98%	336	点击购买	2-8℃	现货	-
科华智慧	5g	98%	1280	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 51 52 0 0 0 0 0 0 0999 V2000 1.4577 -3.2765 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -1.8890 1.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2388 1.5507 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 1.8252 1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 0.2105 -1.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 3.1390 -0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -1.8623 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 -0.7865 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -2.1955 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 0.6722 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -2.3404 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 -2.5557 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -1.6723 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 -1.5511 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 1.3287 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -0.2835 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 1.2762 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 -2.2235 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 1.9881 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 0.3121 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 1.8832 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 -1.6282 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6136 2.5947 -1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7471 -0.3603 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 2.5424 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 2.1694 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 1.1324 2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 -0.7832 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -2.1712 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6516 -1.2080 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -0.8459 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 -3.2835 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 -1.8860 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 1.2408 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 0.7340 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -1.7181 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -3.3051 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 0.1903 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 0.7555 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 -3.2107 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 2.0336 -2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0413 -2.1630 -1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 3.1043 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3587 -0.3990 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 3.5417 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 3.1467 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 2.3557 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 1.6027 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 1.1828 3.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 1.6207 3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 0.0706 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 24 1 0 0 0 0 5 44 1 0 0 0 0 6 25 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione

4.2 InChl

InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3

4.3 InChlKey

LBTVHXHERHESKG-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 2.5 0 0
M  V30 2 O -6.06218 1.5 0 0
M  V30 3 C -5.19615 1 0 0
M  V30 4 C -4.33013 1.5 0 0
M  V30 5 C -3.4641 1 0 0
M  V30 6 C -3.4641 7.82707e-15 0 0
M  V30 7 C -4.33013 -0.5 0 0
M  V30 8 C -5.19615 7.52176e-15 0 0
M  V30 9 C -4.33013 -1.5 0 0
M  V30 10 C -3.4641 -2 0 0
M  V30 11 C -2.59808 -1.5 0 0
M  V30 12 O -1.73205 -2 0 0
M  V30 13 C -2.59808 -0.5 0 0
M  V30 14 C -1.73205 3.80251e-15 0 0
M  V30 15 O -0.866025 -0.5 0 0
M  V30 16 C -1.73205 1 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C 2.11288e-15 1 0 0
M  V30 19 C 0.866025 1.5 0 0
M  V30 20 C 1.73205 1 0 0
M  V30 21 C 1.73205 -3.35842e-15 0 0
M  V30 22 C 0.866025 -0.5 0 0
M  V30 23 C 0 -0 0 0
M  V30 24 O 2.59808 -0.5 0 0
M  V30 25 O 2.59808 1.5 0 0
M  V30 26 C 3.4641 1 0 0
M  V30 27 O -4.33013 2.5 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 27
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 14 16
M  V30 18 1 16 17
M  V30 19 1 17 18
M  V30 20 1 18 23
M  V30 21 2 18 19
M  V30 22 1 19 20
M  V30 23 2 20 21
M  V30 24 1 20 25
M  V30 25 1 21 22
M  V30 26 1 21 24
M  V30 27 2 22 23
M  V30 28 1 25 26
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