CAS号:482-89-3-靛蓝 - Indigo-科华智慧

1. 主信息

英文名:	Indigo
中文名:	靛蓝
CAS编号:	482-89-3
化学分子式：	C₁₆H₁₀N₂O₂
化学分子量：	262.26 g/mol
SMILES：	C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O
来源：	板蓝
结构类型：	吲哚类生物碱
其它名称或标识：	(delta-2,2'-biindole)-3,3'-dione 2-(1,3-Dihydro-3-oxo-5-sulpho-2H-indol-2-ylidene)-3- oxoindoline-5-sulphonic acid Carmine, Indigo D and C Blue NO. 6 FD and C Blue No. 2

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	98%	48	点击购买	2-8℃	现货	-
科华智慧	25g	80%	17	点击购买	2-8℃	现货	-
科华智慧	100g	80%	56	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 1.1510 2.4046 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 -2.3824 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -1.0909 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 1.0911 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 0.0327 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 0.6528 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 -0.7424 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 -0.0040 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 1.1282 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -0.6709 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 -1.2238 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 0.7071 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1697 1.2776 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -1.5473 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2106 -1.2799 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 1.5434 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 0.4851 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 -0.9053 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 -0.4376 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 0.9617 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -2.0409 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 2.3603 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 -2.6299 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 -2.3573 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7784 2.6224 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 0.9615 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 -1.5014 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3220 -0.8631 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0451 1.5985 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 3.0082 -0.0061 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 5 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 11 1 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 16 2 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 18 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 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 27 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-(3-hydroxy-1H-indol-2-yl)indol-3-one

4.2 InChl

InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H

4.3 InChlKey

QQILFGKZUJYXGS-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)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 -4.85868 1.30902 0 0
M  V30 2 C -4.85868 0.309017 0 0
M  V30 3 C -3.99265 -0.190983 0 0
M  V30 4 C -3.12663 0.309017 0 0
M  V30 5 C -3.12663 1.30902 0 0
M  V30 6 C -3.99265 1.80902 0 0
M  V30 7 C -2.17557 1.61803 0 0
M  V30 8 C -1.58779 0.809017 0 0
M  V30 9 N -2.17557 -3.33067e-16 0 0
M  V30 10 C -0.587785 0.809017 0 0
M  V30 11 N -5.55112e-16 1.61803 0 0
M  V30 12 C 0.951057 1.30902 0 0
M  V30 13 C 1.81708 1.80902 0 0
M  V30 14 C 2.68311 1.30902 0 0
M  V30 15 C 2.68311 0.309017 0 0
M  V30 16 C 1.81708 -0.190983 0 0
M  V30 17 C 0.951057 0.309017 0 0
M  V30 18 C 0 0 0 0
M  V30 19 O -0.309017 -0.951057 0 0
M  V30 20 O -1.86655 2.56909 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 20
M  V30 11 1 8 9
M  V30 12 1 8 10
M  V30 13 1 10 18
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 1 12 17
M  V30 17 2 12 13
M  V30 18 1 13 14
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
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
大尾摇	Indian Heliotrope	Heliotropium indicum
蓼大青叶	Indigoplant Leaf	Folium Polygoni Tinctorii
蓼蓝叶	Indigoplant Leaf	Polygonum tinctorium
漏芦	Uniflower Swisscentaury Root	Radix Rhapontici

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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