CAS号:36062-07-4-八氢姜黄素 - Octahydrocurcumin-科华智慧

1. 主信息

英文名:	Octahydrocurcumin
中文名:	八氢姜黄素
CAS编号:	36062-07-4
化学分子式：	C₂₁H₂₈O₆
化学分子量：	376.4 g/mol
SMILES：	COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)OC)O)O)O
来源：	-
结构类型：	简单酚类化合物
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≥96%	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 55 56 0 1 0 0 0 0 0999 V2000 -1.2470 -2.7834 -0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 -3.3569 1.3535 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6952 1.6339 -1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1529 2.6667 0.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7143 2.3418 0.7131 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3259 1.3920 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -1.3942 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -2.0506 0.3016 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4244 -2.4170 0.2941 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2211 -0.9921 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 -1.7696 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6421 -1.5694 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 -0.7938 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 -0.5268 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -0.2083 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 0.0823 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 0.9723 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2382 -0.1715 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 -0.8479 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2226 1.0463 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 1.5133 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2416 0.7928 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8829 -0.3067 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7339 1.4017 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0717 0.8738 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1192 1.2144 -3.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 3.2571 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3592 -0.8165 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -0.6969 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 -2.7603 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -2.9781 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 -0.4242 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 -0.2748 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 -1.2604 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5714 -2.5657 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 -2.1296 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7771 -2.3071 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0277 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 -1.3058 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 -2.1562 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 -4.0121 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 -0.2326 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 1.4226 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8614 -0.6376 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4692 -1.7691 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6307 1.0605 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7236 -0.8156 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9430 2.4577 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9525 0.8163 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0525 1.4579 -3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3162 0.1553 -3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6130 1.7831 -3.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 3.5704 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 2.6041 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 4.1644 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 40 1 0 0 0 0 2 9 1 0 0 0 0 2 41 1 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 48 1 0 0 0 0 6 25 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 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 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 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 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 45 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 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 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-diol

4.2 InChl

InChI=1S/C21H28O6/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/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3

4.3 InChlKey

OELMAFBLFOKZJD-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)OC)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 27 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 -5.5 0 0
M  V30 2 O 7.79423 -4.5 0 0
M  V30 3 C 6.9282 -4 0 0
M  V30 4 C 6.06218 -4.5 0 0
M  V30 5 C 5.19615 -4 0 0
M  V30 6 C 5.19615 -3 0 0
M  V30 7 C 6.06218 -2.5 0 0
M  V30 8 C 6.9282 -3 0 0
M  V30 9 C 6.06218 -1.5 0 0
M  V30 10 C 5.19615 -1 0 0
M  V30 11 C 4.33013 -1.5 0 0
M  V30 12 C 3.4641 -1 0 0
M  V30 13 C 2.59808 -1.5 0 0
M  V30 14 C 1.73205 -1 0 0
M  V30 15 C 0.866025 -1.5 0 0
M  V30 16 C 3.38902e-16 -1 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -1.73205 -1 0 0
M  V30 19 C -1.73205 -1.11022e-16 0 0
M  V30 20 C -0.866025 0.5 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 O -2.59808 0.5 0 0
M  V30 23 O -2.59808 -1.5 0 0
M  V30 24 C -3.4641 -1 0 0
M  V30 25 O 2.59808 -2.5 0 0
M  V30 26 O 4.33013 -2.5 0 0
M  V30 27 O 6.06218 -5.5 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 1 11 12
M  V30 14 1 11 26
M  V30 15 1 12 13
M  V30 16 1 13 14
M  V30 17 1 13 25
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 18 23
M  V30 25 1 19 20
M  V30 26 1 19 22
M  V30 27 2 20 21
M  V30 28 1 23 24
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
高良姜	Alpiniae Officirum Rhizome	-

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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