CAS号:479-41-4-靛玉红 - Indirubin-科华智慧

1. 主信息

英文名:	Indirubin
中文名:	靛玉红
CAS编号:	479-41-4
化学分子式：	C₁₆H₁₀N₂O₂
化学分子量：	262.26 g/mol
SMILES：	C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=O
来源：	菘蓝
结构类型：	吲哚类生物碱
其它名称或标识：	indigo red indirubin

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	20mg	HPLC≥97%	80	点击购买	2-8℃	现货	-
科华智慧	100mg	BR，80%	179	点击购买	2-8℃	现货	-
科华智慧	500mg	BR，80%	512	点击购买	2-8℃	现货	-
科华智慧	1g	BR，80%	896	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 0.9605 -2.9585 0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -2.2863 -0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 -1.6601 0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 0.9185 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -0.5290 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 0.3838 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 -0.2433 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -0.3514 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -1.7773 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -0.3626 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -1.1607 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 0.8612 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 1.7690 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 0.2318 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -0.6520 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 2.3661 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 1.6074 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 1.8685 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 0.3627 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 1.6122 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -2.4240 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 2.3802 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -0.3580 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 -1.6160 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 3.4339 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 2.8341 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 2.0917 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 0.1902 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 2.3882 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -2.8297 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 30 1 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(2-hydroxy-1H-indol-3-yl)indol-3-one

4.2 InChl

InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,18,20H

4.3 InChlKey

JNLNPCNGMHKCKO-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=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 2.7108 -3.26531 0 0
M  V30 2 C 3.66186 -2.9563 0 0
M  V30 3 C 3.86977 -1.97815 0 0
M  V30 4 C 3.12663 -1.30902 0 0
M  V30 5 C 2.17557 -1.61803 0 0
M  V30 6 C 1.96766 -2.59618 0 0
M  V30 7 C 1.58779 -0.809017 0 0
M  V30 8 C 2.17557 -6.66134e-16 0 0
M  V30 9 N 3.12663 -0.309017 0 0
M  V30 10 O 1.86655 0.951057 0 0
M  V30 11 C 0.587785 -0.809017 0 0
M  V30 12 N 1.11022e-16 -1.61803 0 0
M  V30 13 C -0.951057 -1.30902 0 0
M  V30 14 C -1.81708 -1.80902 0 0
M  V30 15 C -2.68311 -1.30902 0 0
M  V30 16 C -2.68311 -0.309017 0 0
M  V30 17 C -1.81708 0.190983 0 0
M  V30 18 C -0.951057 -0.309017 0 0
M  V30 19 C -0 -0 0 0
M  V30 20 O 0.309017 0.951057 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 2 7 8
M  V30 10 1 7 11
M  V30 11 1 8 9
M  V30 12 1 8 10
M  V30 13 1 11 19
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 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
白头翁	Root of Chinese Pulsatilla	Radix Pulsatillae
白药子	Radix Stephaniae Cepharanthae.	-
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
赤芍	Red Peony root	Radix Paeoniae Rubra
楮实子	Broussonetiae Fructus	-
大青叶	Isatis leaf	Folium Isatidis
大青叶胆	Herba Swertiae Cinctae	-
绞股蓝	Gynostemmae Pentaphylli Herba	-
蓝实	Fructus Polygoni tinctori	-
蓼大青叶	Indigoplant Leaf	Folium Polygoni Tinctorii

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7. 相关靶点

基因靶点	靶点位置	参考文献
AHR	7p21.1	22533375

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8. 相关疾病

疾病名称

疾病类型

参考文献

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