CAS号:1042441-12-2-Didemethoxycyclocurcumin - (E)-2-(4-Hydroxyphenyl)-6-(4-hydroxystyryl)-2,3-dihydro-4H-pyran-4-one-科华智慧

1. 主信息

英文名:	(E)-2-(4-Hydroxyphenyl)-6-(4-hydroxystyryl)-2,3-dihydro-4H-pyran-4-one
中文名:	Didemethoxycyclocurcumin
CAS编号:	1042441-12-2
化学分子式：	C₁₉H₁₆O₄
化学分子量：	308.3 g/mol
SMILES：	C1C(OC(=CC1=O)C=CC2=CC=C(C=C2)O)C3=CC=C(C=C3)O
来源：	合成化合物
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)	环境要求	货期	说明
科华智慧	5mg	96%	5920	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 39 41 0 1 0 0 0 0 0999 V2000 0.8093 0.6665 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 4.5002 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 -3.6313 0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2329 -1.5209 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 0.9472 -0.4587 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7242 2.1728 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 -0.2764 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 3.3388 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 1.7521 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 3.0348 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 -0.9522 -1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 -0.7283 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 1.3833 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 -2.0797 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 -1.8559 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -2.5316 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.1099 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2607 -0.3170 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 0.5808 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -1.6193 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 0.1763 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -2.0239 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 -1.1261 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 1.1421 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 2.4151 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 2.0403 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 3.8678 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -0.6124 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 -0.2231 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 2.2064 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 -2.6019 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -2.1994 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -0.7120 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 1.5971 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -2.3324 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3715 0.8783 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 -3.0412 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4261 -3.8007 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2807 -2.4503 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 16 1 0 0 0 0 3 38 1 0 0 0 0 4 23 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one

4.2 InChl

InChI=1S/C19H16O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-11,19-21H,12H2/b10-3+

4.3 InChlKey

XRFSYDSFAJCJHE-XCVCLJGOSA-N

4.4 Canonical SMILES

C1C(OC(=CC1=O)C=CC2=CC=C(C=C2)O)C3=CC=C(C=C3)O

4.5 lsomeric SMILES

C1C(OC(=CC1=O)/C=C/C2=CC=C(C=C2)O)C3=CC=C(C=C3)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -0.5 0 0
M  V30 2 C 1.73205 -1.41553e-15 0 0
M  V30 3 O 1.73205 1 0 0
M  V30 4 C 2.59808 1.5 0 0
M  V30 5 C 3.4641 1 0 0
M  V30 6 C 3.4641 -2.05391e-15 0 0
M  V30 7 O 4.33013 -0.5 0 0
M  V30 8 C 2.59808 2.5 0 0
M  V30 9 C 3.4641 3 0 0
M  V30 10 C 4.33013 2.5 0 0
M  V30 11 C 5.19615 3 0 0
M  V30 12 C 6.06218 2.5 0 0
M  V30 13 C 6.06218 1.5 0 0
M  V30 14 C 5.19615 1 0 0
M  V30 15 C 4.33013 1.5 0 0
M  V30 16 O 6.9282 1 0 0
M  V30 17 C 0.866025 -0.5 0 0
M  V30 18 C 0.866025 -1.5 0 0
M  V30 19 C -3.02251e-16 -2 0 0
M  V30 20 C -0.866025 -1.5 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C 0 0 0 0
M  V30 23 O -1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 17
M  V30 5 1 3 4
M  V30 6 2 4 5
M  V30 7 1 4 8
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 2 8 9
M  V30 11 1 9 10
M  V30 12 1 10 15
M  V30 13 2 10 11
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 13 14
M  V30 17 1 13 16
M  V30 18 2 14 15
M  V30 19 1 17 22
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 1 20 23
M  V30 25 2 21 22
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