CAS号:6873-15-0-山小橘碱 - Arborine-科华智慧

1. 主信息

英文名:	Arborine
中文名:	山小橘碱
CAS编号:	6873-15-0
化学分子式：	C₁₆H₁₄N₂O
化学分子量：	250.29 g/mol
SMILES：	CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3
来源：	-
结构类型：	-
其它名称或标识：	arborine glycosine

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	10mg	HPLC≥98%	640	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 33 35 0 0 0 0 0 0 0999 V2000 1.8244 -2.8838 -0.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 0.8562 0.7428 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -1.5140 0.7277 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -0.2925 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 0.7004 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -0.1652 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 -0.5969 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -0.0215 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 2.2132 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 1.7695 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -1.7531 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5693 -0.8192 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 1.5514 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 -1.1553 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9387 1.2459 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 0.2590 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 -1.0211 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 1.3802 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5263 0.2467 -1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 0.6328 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 -1.0784 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 2.7541 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 2.7670 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 2.2676 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 2.8012 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -1.8219 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 2.3958 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 -2.1490 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 2.1481 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 0.0918 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 -1.9036 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 2.3674 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 0.3512 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-benzyl-1-methylquinazolin-4-one

4.2 InChl

InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

4.3 InChlKey

XVPZRKIQCKKYNE-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -0.5 0 0
M  V30 2 N -1.73205 -1.88738e-15 0 0
M  V30 3 C -2.59808 -0.5 0 0
M  V30 4 C -2.59808 -1.5 0 0
M  V30 5 C -3.4641 -2 0 0
M  V30 6 C -4.33013 -1.5 0 0
M  V30 7 C -4.33013 -0.5 0 0
M  V30 8 C -3.4641 -1.9984e-15 0 0
M  V30 9 C -3.4641 1 0 0
M  V30 10 O -4.33013 1.5 0 0
M  V30 11 N -2.59808 1.5 0 0
M  V30 12 C -1.73205 1 0 0
M  V30 13 C -0.866025 1.5 0 0
M  V30 14 C -1.83187e-15 1 0 0
M  V30 15 C 0.866025 1.5 0 0
M  V30 16 C 1.73205 1 0 0
M  V30 17 C 1.73205 3.10862e-15 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 C -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 12
M  V30 3 1 2 3
M  V30 4 1 3 8
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
M  V30 13 2 11 12
M  V30 14 1 12 13
M  V30 15 1 13 14
M  V30 16 1 14 19
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 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
臭草	Common Rue	Ruta graveolens

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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