CAS号:18110-87-7-4,5-二甲氧基铁屎米酮 - 4,5-Dimethoxycanthin-6-one-科华智慧

1. 主信息

英文名:	4,5-Dimethoxycanthin-6-one
中文名:	4,5-二甲氧基铁屎米酮
CAS编号:	18110-87-7
化学分子式：	C₁₆H₁₂N₂O₃
化学分子量：	280.28 g/mol
SMILES：	COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)OC
来源：	-
结构类型：	吲哚类生物碱
其它名称或标识：	4,5-dimethoxycanthin-6-one

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≥97%	2800	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 36 0 0 0 0 0 0 0999 V2000 3.5086 0.8643 -0.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -1.9929 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 -2.7655 0.1824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 -0.6144 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 2.5969 -0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 0.7201 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 1.4735 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 -0.7519 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 0.5421 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 1.2608 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -1.5804 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 0.2964 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 -1.0277 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 2.8675 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 -1.8908 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7441 0.6886 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 3.3540 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9983 -1.7144 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5587 -0.4445 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 0.5446 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -2.4263 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 3.5358 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 -2.8905 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1967 1.6747 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 4.4235 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -2.5848 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6392 -0.3301 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -0.4437 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 0.6156 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 1.2729 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -1.6056 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 -2.8685 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 -3.1974 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3,4-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one

4.2 InChl

InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3

4.3 InChlKey

ATONBUGCNDSBBC-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.523567 4.17869 0 0
M  V30 2 O 0.813556 3.2859 0 0
M  V30 3 C 0.000561318 2.81662 0 0
M  V30 4 C -0.812668 3.28614 0 0
M  V30 5 C -1.6256 2.81695 0 0
M  V30 6 O -2.46698 3.30283 0 0
M  V30 7 N -1.62578 1.87824 0 0
M  V30 8 C -2.4392 1.40904 0 0
M  V30 9 C -3.25243 1.87856 0 0
M  V30 10 C -4.06536 1.40937 0 0
M  V30 11 C -4.06554 0.470166 0 0
M  V30 12 C -3.2528 0.000648243 0 0
M  V30 13 C -2.43939 0.469842 0 0
M  V30 14 C -0.813229 0.469518 0 0
M  V30 15 C -0.813042 1.40872 0 0
M  V30 16 C 0.000374244 1.87791 0 0
M  V30 17 N 0.813115 1.40839 0 0
M  V30 18 C 0.812928 0.469194 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -0.812602 4.22475 0 0
M  V30 21 C -1.73069 4.41997 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 16
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 20
M  V30 7 2 5 6
M  V30 8 1 5 7
M  V30 9 1 7 15
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 1 14 19
M  V30 19 2 14 15
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 20 21
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
裙带菜	Undaria	Undaria pinnatifida

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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