CAS号:116384-24-8-龙血素C - Loureirin C-科华智慧

1. 主信息

英文名:	Loureirin C
中文名:	龙血素C
CAS编号:	116384-24-8
化学分子式：	C₁₆H₁₆O₄
化学分子量：	272.29 g/mol
SMILES：	COC1=C(C=CC(=C1)O)CCC(=O)C2=CC=C(C=C2)O
来源：	剑叶龙血树
结构类型：	简单苯丙素类
其它名称或标识：	3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one loureirin C

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%	1280	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥95%	3200	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 36 37 0 0 0 0 0 0 0999 V2000 -2.5223 1.3490 -1.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 1.9757 1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8225 -1.8664 -0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -1.4110 -0.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 0.9152 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 0.1722 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 0.1792 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 0.8867 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 0.4347 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 -0.7525 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 0.2906 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 -0.2552 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -1.4422 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -1.1937 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -0.9272 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9636 0.9371 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -1.4989 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1768 0.3654 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 -0.8525 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 2.6937 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 1.0400 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 1.9370 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 0.0685 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -0.8263 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -0.9558 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6963 -0.0577 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3828 -2.1724 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -1.4654 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9806 1.8866 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 -2.4483 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 0.8734 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 3.3452 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 3.0128 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 2.7887 -1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1557 -1.5703 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 -2.2502 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 8 2 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 19 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one

4.2 InChl

InChI=1S/C16H16O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-4,6-8,10,17-18H,5,9H2,1H3

4.3 InChlKey

LCKRZXFBCWYAKU-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 -4.5 0 0
M  V30 2 O 3.4641 -4 0 0
M  V30 3 C 3.4641 -3 0 0
M  V30 4 C 2.59808 -2.5 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 3.4641 -1 0 0
M  V30 7 C 4.33013 -1.5 0 0
M  V30 8 C 4.33013 -2.5 0 0
M  V30 9 O 5.19615 -1 0 0
M  V30 10 C 1.73205 -3 0 0
M  V30 11 C 0.866025 -2.5 0 0
M  V30 12 C 0.866025 -1.5 0 0
M  V30 13 O 1.73205 -1 0 0
M  V30 14 C 1.72085e-15 -1 0 0
M  V30 15 C -0.866025 -1.5 0 0
M  V30 16 C -1.73205 -1 0 0
M  V30 17 C -1.73205 -2.55351e-15 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O -2.59808 0.5 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 10
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 10 11
M  V30 12 1 11 12
M  V30 13 2 12 13
M  V30 14 1 12 14
M  V30 15 1 14 19
M  V30 16 2 14 15
M  V30 17 1 15 16
M  V30 18 2 16 17
M  V30 19 1 17 18
M  V30 20 1 17 20
M  V30 21 2 18 19
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
龙血树	Dragontree	Dracaena draco

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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