CAS号:479-43-6-铁屎米酮 - Canthin-6-one-科华智慧

1. 主信息

英文名:	Canthin-6-one
中文名:	铁屎米酮
CAS编号:	479-43-6
化学分子式：	C₁₄H₈N₂O
化学分子量：	220.23 g/mol
SMILES：	C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3
来源：	-
结构类型：	吲哚类生物碱
其它名称或标识：	canthin-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≥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 25 28 0 0 0 0 0 0 0999 V2000 -0.1288 3.1679 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 0.8940 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -1.3458 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -0.2048 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 -1.3621 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 0.4619 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 -0.9457 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 -0.1864 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 2.1878 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 -2.5819 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 1.1747 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 -1.6476 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 1.1337 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 2.2365 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 0.4522 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 -2.4961 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -0.9383 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 -3.5399 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 2.2591 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 -2.7341 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 1.2037 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 3.2237 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6131 0.9874 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 -3.4034 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 -1.4799 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H

4.3 InChlKey

ZERVJPYNQLONEK-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.01367 -0.464167 0 0
M  V30 2 C 4.01349 -1.39138 0 0
M  V30 3 C 3.21093 -1.85459 0 0
M  V30 4 C 2.40808 -1.39106 0 0
M  V30 5 C 2.40826 -0.463847 0 0
M  V30 6 C 3.2113 -0.000639972 0 0
M  V30 7 C 0.802853 -0.463527 0 0
M  V30 8 C 0.802668 -1.39074 0 0
M  V30 9 N 1.60504 -1.85427 0 0
M  V30 10 C 1.60486 -2.78101 0 0
M  V30 11 O 2.43843 -3.26246 0 0
M  V30 12 C 0.802299 -3.24421 0 0
M  V30 13 C -0.000554156 -2.78069 0 0
M  V30 14 C -0.000369469 -1.85395 0 0
M  V30 15 N -0.802741 -1.39042 0 0
M  V30 16 C -0.802556 -0.463208 0 0
M  V30 17 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 4 9
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 5 7
M  V30 9 1 7 17
M  V30 10 2 7 8
M  V30 11 1 8 14
M  V30 12 1 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
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
伯利兹花椒	Beliz Pricklyash	Zanthoxylum belizense
樗白皮	Tree of Heaven Ailanthus Bast	Ailanthus altissima
椿皮	Ailanthus bark, Tree of heaven bark	Cortex Tooe Sinensis
厚皮花椒	Thickbark Pricklyash	Zanthoxylum elephantiasis
黄柏	Amur Corktree Equivalent plant: Phellodendron chin	Phellodendron amurense
金鱼	Crucian Carp	Carassius auratus
苦木	Indian Quassiawood	Picrasma quassioides [Syn. Picrasma ailanthoides]
苦树皮	Indian Quassiawood Bark	Picrasma quassioides [Syn. Picrasma ailanthoides]
椭圆叶花椒	Ellipticleaf Pricklyash	Zanthoxylum ovalifolium

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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