CAS号:76015-42-4-6-甲氧基苜蓿素 - 6-Methoxytricin-科华智慧

1. 主信息

英文名:	6-Methoxytricin
中文名:	6-甲氧基苜蓿素
CAS编号:	76015-42-4
化学分子式：	C₁₈H₁₆O₈
化学分子量：	360.3 g/mol
SMILES：	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O
来源：	-
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	5mg	HPLC≥98%	768	点击购买	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	2400	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 42 44 0 0 0 0 0 0 0999 V2000 -0.3401 0.6026 -0.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8453 0.1687 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3774 -1.9860 0.4285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 2.6259 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 -1.9876 -0.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 -2.9510 0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 2.5202 -1.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9776 0.5767 0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3337 -0.7401 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 0.4470 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -0.4664 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -0.1932 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -1.8793 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7262 -0.8419 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -1.6605 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 1.5421 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 0.2552 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 -1.2268 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.1006 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8549 1.4446 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 1.3590 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -0.9685 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 0.3243 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5532 0.5348 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 3.6249 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 -2.2253 -1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 -2.4904 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9752 2.4696 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 -2.2409 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 1.8720 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7473 -2.6702 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 2.2675 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -0.2613 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2964 -0.1372 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6242 0.4462 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3351 1.5703 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 3.4207 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 3.7709 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7291 4.5695 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8316 -1.3341 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 -2.5265 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 -3.0389 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 13 2 0 0 0 0 7 20 1 0 0 0 0 7 32 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-methoxychromen-4-one

4.2 InChl

InChI=1S/C18H16O8/c1-23-13-4-8(5-14(24-2)16(13)21)11-6-9(19)15-12(26-11)7-10(20)18(25-3)17(15)22/h4-7,20-22H,1-3H3

4.3 InChlKey

BVRHGBHZAQNORL-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(O2)C=C(C(=C3O)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 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -6.06218 -0.5 0 0
M  V30 2 O -6.06218 -1.5 0 0
M  V30 3 C -5.19615 -2 0 0
M  V30 4 C -4.33013 -1.5 0 0
M  V30 5 C -3.4641 -2 0 0
M  V30 6 C -3.4641 -3 0 0
M  V30 7 C -4.33013 -3.5 0 0
M  V30 8 C -5.19615 -3 0 0
M  V30 9 O -6.06218 -3.5 0 0
M  V30 10 O -4.33013 -4.5 0 0
M  V30 11 C -3.4641 -5 0 0
M  V30 12 C -2.59808 -1.5 0 0
M  V30 13 C -2.59808 -0.5 0 0
M  V30 14 C -1.73205 7.77156e-16 0 0
M  V30 15 O -1.73205 1 0 0
M  V30 16 C -0.866025 -0.5 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 O -1.73205 -2 0 0
M  V30 19 C -1.92296e-15 -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 9.61481e-16 1 0 0
M  V30 24 O 1.73205 -2.55351e-15 0 0
M  V30 25 C 2.59808 -0.5 0 0
M  V30 26 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 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 1 12 18
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 2 14 15
M  V30 17 1 14 16
M  V30 18 1 16 22
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 1 17 19
M  V30 22 2 19 20
M  V30 23 1 20 21
M  V30 24 1 20 26
M  V30 25 2 21 22
M  V30 26 1 21 24
M  V30 27 1 22 23
M  V30 28 1 24 25
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