CAS号:3775-08-4-大黄素-1-甲醚 - 1,3-Dihydroxy-8-methoxy-6-methylanthracene-9,10-dione-科华智慧

1. 主信息

英文名:	1,3-Dihydroxy-8-methoxy-6-methylanthracene-9,10-dione
中文名:	大黄素-1-甲醚
CAS编号:	3775-08-4
化学分子式：	C₁₆H₁₂O₅
化学分子量：	284.26 g/mol
SMILES：	CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O
来源：	决明子
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)	购买	环境要求	货期	说明
科华智慧	10mg	HPLC≥98%	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 33 35 0 0 0 0 0 0 0999 V2000 -2.6186 -2.2528 0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 -2.3751 0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 2.9402 -0.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -2.6686 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 1.2553 -0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -0.3087 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0596 1.0802 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 -0.5156 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 0.8734 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -1.1574 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 1.7220 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -0.9045 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 1.8733 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 1.2756 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -0.1104 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 -1.3086 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 1.4692 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 0.6752 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 -0.7108 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 2.1215 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -2.9733 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 2.9560 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -0.5769 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8426 2.5495 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -1.3168 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 2.4368 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5507 3.0133 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5488 1.5758 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -3.0203 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -2.8032 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 -4.0396 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 -2.6815 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 2.2200 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 18 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,3-dihydroxy-8-methoxy-6-methylanthracene-9,10-dione

4.2 InChl

InChI=1S/C16H12O5/c1-7-3-9-14(12(4-7)21-2)16(20)13-10(15(9)19)5-8(17)6-11(13)18/h3-6,17-18H,1-2H3

4.3 InChlKey

IKIAXVIGUJMLHC-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -2 0 0
M  V30 2 C 4.33013 -1.5 0 0
M  V30 3 C 3.4641 -2 0 0
M  V30 4 C 2.59808 -1.5 0 0
M  V30 5 C 2.59808 -0.5 0 0
M  V30 6 C 3.4641 -4.44089e-16 0 0
M  V30 7 C 4.33013 -0.5 0 0
M  V30 8 O 3.4641 1 0 0
M  V30 9 C 4.33013 1.5 0 0
M  V30 10 C 1.73205 -5.55112e-16 0 0
M  V30 11 O 1.73205 1 0 0
M  V30 12 C 0.866025 -0.5 0 0
M  V30 13 C 0.866025 -1.5 0 0
M  V30 14 C 1.73205 -2 0 0
M  V30 15 O 1.73205 -3 0 0
M  V30 16 C 9.99201e-16 -2 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -0.866025 -0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O -5.55112e-16 1 0 0
M  V30 21 O -1.73205 -2 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 14
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 10
M  V30 9 2 6 7
M  V30 10 1 6 8
M  V30 11 1 8 9
M  V30 12 2 10 11
M  V30 13 1 10 12
M  V30 14 1 12 19
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 2 16 17
M  V30 20 1 17 18
M  V30 21 1 17 21
M  V30 22 2 18 19
M  V30 23 1 19 20
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