CAS号:100041-05-2-酒渣碱 - Flazin-科华智慧

1. 主信息

英文名:	Flazin
中文名:	酒渣碱
CAS编号:	100041-05-2
化学分子式：	C₁₇H₁₂N₂O₄
化学分子量：	308.29 g/mol
SMILES：	C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=C(O4)CO)C(=O)O
来源：	-
结构类型：	-
其它名称或标识：	flazin flazine

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%	4800	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 35 38 0 0 0 0 0 0 0999 V2000 -2.4076 -0.7212 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 4.6649 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -2.5706 1.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 4.3333 0.1598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -1.4870 -0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 2.1741 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -0.1205 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 0.1639 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 -1.0865 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 -2.0971 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 0.8796 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 1.5082 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 0.5976 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 -1.4519 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 -3.4565 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 2.4542 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 -2.8072 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 -3.7931 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 1.3774 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -0.7828 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 0.4815 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 3.8680 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 -2.1282 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -1.9816 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 1.7799 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 -0.6946 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -4.2249 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 -3.0920 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -4.8403 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 2.4573 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 0.7291 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -2.1179 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -2.8377 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 5.6164 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -3.4592 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 34 1 0 0 0 0 3 23 1 0 0 0 0 3 35 1 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

4.2 InChl

InChI=1S/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22)

4.3 InChlKey

USBWYUYKHHILLZ-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=C(O4)CO)C(=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 23 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.52751 1.45817 0 0
M  V30 2 C -1.68493 1.94485 0 0
M  V30 3 C -0.842659 1.45886 0 0
M  V30 4 C -0.842272 0.485994 0 0
M  V30 5 C -1.68485 -0.000690447 0 0
M  V30 6 C -2.52737 0.485741 0 0
M  V30 7 C -0.842187 -1.45955 0 0
M  V30 8 C -0.841799 -2.43241 0 0
M  V30 9 C 0.000472753 -2.91841 0 0
M  V30 10 N 0.843047 -2.43172 0 0
M  V30 11 C 0.842912 -1.4593 0 0
M  V30 12 C 0.000387759 -0.972863 0 0
M  V30 13 N 0 -0 0 0
M  V30 14 C 1.68496 -0.972915 0 0
M  V30 15 C 1.58312 -0.00583608 0 0
M  V30 16 C 2.4714 0.389862 0 0
M  V30 17 C 3.12222 -0.332661 0 0
M  V30 18 O 2.63618 -1.1749 0 0
M  V30 19 C 4.0893 -0.230822 0 0
M  V30 20 O 4.48464 0.657611 0 0
M  V30 21 C 0.000695974 -3.89083 0 0
M  V30 22 O -0.950434 -4.09323 0 0
M  V30 23 O 0.651542 -4.61334 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 13
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 5 7
M  V30 9 1 7 12
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 2 9 10
M  V30 13 1 9 21
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 14
M  V30 17 1 12 13
M  V30 18 1 14 18
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 1 17 19
M  V30 24 1 19 20
M  V30 25 2 21 22
M  V30 26 1 21 23
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
罗汉果	Grosvenor Momordica Fruit	Fructus Momordicae
十大功劳叶	leaf of leatherleaf Mahonia	Folium Mahoe
天山雪莲	Saussureae Involucratae Herba	-
鸦胆子	Java Brucea Fruit	Fructus Bruceae

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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