CAS号:487-60-5-3-吲哚基-β-D-吡喃葡萄糖苷

1. 主信息

英文名:	Indican
中文名:	3-吲哚基-β-D-吡喃葡萄糖苷
CAS编号:	487-60-5
化学分子式：	C₁₄H₁₇NO₆
化学分子量：	295.29 g/mol
SMILES：	C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	1H-indol-3-yl beta-glucopyranoside indican, plant

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	100mg	高纯，98%	360	-20℃，氮气保存	现货	-
科华智慧	500mg	高纯，98%	1200	-20℃，氮气保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 38 40 0 1 0 0 0 0 0999 V2000 1.1843 -0.6116 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 1.1877 -0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 1.8596 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 -0.9852 0.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 2.7611 -0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -3.3569 0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -1.0341 -1.5778 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 1.0135 -0.1226 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5814 -0.3700 0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1189 1.6125 -0.0198 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4381 -1.2548 0.0229 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0527 0.6108 -0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4072 -2.5999 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 0.4301 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 0.4449 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 -0.4916 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 -0.4744 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 1.1539 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6909 -0.7557 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 0.9003 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2359 -0.0403 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 0.9721 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5361 -0.2638 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 1.9549 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -1.4483 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 0.4322 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -2.4753 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 -3.1668 0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 1.4454 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 -1.0904 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 2.4790 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 -0.7878 -2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 -2.8394 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 -1.7423 -2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 1.8898 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -1.4877 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 1.4441 2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2669 -0.2215 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol

4.2 InChl

InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1

4.3 InChlKey

XVARCVCWNFACQC-RKQHYHRCSA-N

4.4 Canonical SMILES

C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O

4.5 lsomeric SMILES

C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.79879 1.0657 0 0
M  V30 2 C -5.46792 0.32256 0 0
M  V30 3 C -5.1589 -0.628496 0 0
M  V30 4 C -4.18075 -0.836408 0 0
M  V30 5 C -3.51162 -0.0932634 0 0
M  V30 6 C -3.82064 0.857793 0 0
M  V30 7 C -2.59808 -0.5 0 0
M  V30 8 C -2.7026 -1.49452 0 0
M  V30 9 N -3.68075 -1.70243 0 0
M  V30 10 O -1.73205 -2.22045e-15 0 0
M  V30 11 C -0.866025 -0.5 0 0
M  V30 12 C -0.866025 -1.5 0 0
M  V30 13 C 1.11022e-15 -2 0 0
M  V30 14 C 0.866025 -1.5 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 O 0 -0 0 0
M  V30 17 C 1.73205 -3.33067e-16 0 0
M  V30 18 O 2.59808 -0.5 0 0
M  V30 19 O 1.73205 -2 0 0
M  V30 20 O 2.10942e-15 -3 0 0
M  V30 21 O -1.73205 -2 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 10
M  V30 11 1 8 9
M  V30 12 1 10 11
M  V30 13 1 11 16
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 12 21
M  V30 17 1 13 14
M  V30 18 1 13 20
M  V30 19 1 14 15
M  V30 20 1 14 19
M  V30 21 1 15 16
M  V30 22 1 15 17
M  V30 23 1 17 18
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
蓼大青叶	Indigoplant Leaf	Folium Polygoni Tinctorii
青黛	tural Indigo	Indigo turalis

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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