CAS号:18110-86-6-5-羟基-4-甲氧基铁屎米酮

1. 主信息

英文名:	Nigakinone
中文名:	5-羟基-4-甲氧基铁屎米酮
CAS编号:	18110-86-6
化学分子式：	C₁₅H₁₀N₂O₃
化学分子量：	266.25 g/mol
SMILES：	COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)O
来源：	-
结构类型：	吲哚类生物碱
其它名称或标识：	4-methoxy-5-hydroxycanthin-6-one 5-hydroxy-4-methoxycanthin-6-one nigakinone

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%	1440	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 30 33 0 0 0 0 0 0 0999 V2000 3.7342 0.2937 -0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -2.4841 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -2.9269 -0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 -0.6980 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 2.2844 -0.1218 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 0.5916 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 1.4818 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 -0.6661 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 0.6877 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 0.9743 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -1.7825 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -0.1181 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 2.8510 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 -1.6986 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 1.0049 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.4040 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 3.1749 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0261 -1.3537 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 -0.0223 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -0.1901 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 3.6198 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -2.7435 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 2.0408 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 4.2167 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7761 -2.1400 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 0.2234 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -3.2951 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7923 -1.2215 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 -0.1020 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 0.4231 0.9977 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 16 1 0 0 0 0 2 27 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 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 26 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

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4. 国际命名与标识

4.1 IUPAC Name

3-hydroxy-4-methoxy-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/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,18H,1H3

4.3 InChlKey

PGFKZUOYIFDMQJ-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C(=O)N2C3=CC=CC=C3C4=C2C1=NC=C4)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 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.521356 4.16105 0 0
M  V30 2 O 0.81012 3.27202 0 0
M  V30 3 C 0.000558947 2.80473 0 0
M  V30 4 C -0.809235 3.27226 0 0
M  V30 5 C -1.61873 2.80505 0 0
M  V30 6 O -2.45656 3.28888 0 0
M  V30 7 N -1.61892 1.8703 0 0
M  V30 8 C -2.4289 1.40309 0 0
M  V30 9 C -3.23869 1.87063 0 0
M  V30 10 C -4.04819 1.40341 0 0
M  V30 11 C -4.04837 0.46818 0 0
M  V30 12 C -3.23906 0.000645505 0 0
M  V30 13 C -2.42908 0.467858 0 0
M  V30 14 C -0.809794 0.467535 0 0
M  V30 15 C -0.809608 1.40277 0 0
M  V30 16 C 0.000372664 1.86998 0 0
M  V30 17 N 0.809681 1.40245 0 0
M  V30 18 C 0.809495 0.467212 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -0.809168 4.23976 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 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
苦木	Indian Quassiawood	Picrasma quassioides [Syn. Picrasma ailanthoides]
苦树皮	Indian Quassiawood Bark	Picrasma quassioides [Syn. Picrasma ailanthoides]
美洲苦木	Surinam Quassia	Quassia amara
牙买加苦木	Jamaica Quassiawood	Picrasma excelsa

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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