CAS号:21080-31-9-Angoline - Angoline-科华智慧

1. 主信息

英文名:	Angoline
中文名:	Angoline
CAS编号:	21080-31-9
化学分子式：	C₂₂H₂₁NO₅
化学分子量：	379.4 g/mol
SMILES：	CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	angoline

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	20mg	HPLC≥98%	1600	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 49 53 0 1 0 0 0 0 0999 V2000 1.0327 1.8061 -1.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 1.6799 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2589 1.6825 0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2217 -0.4371 -0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7786 -0.4937 0.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 1.0849 0.6414 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2428 1.4068 -0.0132 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6597 -0.1068 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 0.2222 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -1.2226 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -1.0793 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 -0.1939 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -1.4326 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 -2.4142 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 0.4200 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 1.3466 2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -2.1637 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 -2.5201 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 0.9004 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 -1.5696 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 -0.6715 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 0.7279 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 -0.4764 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9103 -1.9612 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 2.9195 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4672 0.9355 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 2.0550 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -0.4445 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 2.2454 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -3.2904 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 2.3752 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 0.6700 2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 1.2302 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 -3.1901 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -3.4702 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 1.8793 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 -2.5111 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 -2.8207 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 2.6354 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 3.2946 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 3.7284 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0215 1.4229 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0825 0.9511 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 1.4871 -1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 1.9380 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 3.1141 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2361 -1.3914 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9741 0.3826 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4574 -0.2812 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 24 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

4.2 InChl

InChI=1S/C22H21NO5/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,22H,11H2,1-4H3

4.3 InChlKey

LVWAKZBZWYHYCJ-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.68311 -1.69098 0 0
M  V30 2 N -3.54913 -1.19098 0 0
M  V30 3 C -4.41516 -1.69098 0 0
M  V30 4 C -5.28118 -1.19098 0 0
M  V30 5 C -5.28118 -0.190983 0 0
M  V30 6 C -6.14721 0.309017 0 0
M  V30 7 C -7.01323 -0.190983 0 0
M  V30 8 C -7.01323 -1.19098 0 0
M  V30 9 C -6.14721 -1.69098 0 0
M  V30 10 O -6.14721 -2.69098 0 0
M  V30 11 C -7.01323 -3.19098 0 0
M  V30 12 O -7.87926 -1.69098 0 0
M  V30 13 C -8.74529 -1.19098 0 0
M  V30 14 C -4.41516 0.309017 0 0
M  V30 15 C -3.54913 -0.190983 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 -0.951057 1.30902 0 0
M  V30 20 C -1.81708 1.80902 0 0
M  V30 21 C -2.68311 1.30902 0 0
M  V30 22 C -3.54913 1.80902 0 0
M  V30 23 C -4.41516 1.30902 0 0
M  V30 24 O -1.33227e-15 1.61803 0 0
M  V30 25 C 0.587785 0.809017 0 0
M  V30 26 O 0 0 0 0
M  V30 27 O -4.41516 -2.69098 0 0
M  V30 28 C -3.54913 -3.19098 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 15
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 27
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 14
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 12
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 12 13
M  V30 17 1 14 23
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 18 26
M  V30 24 2 18 19
M  V30 25 1 19 20
M  V30 26 1 19 24
M  V30 27 2 20 21
M  V30 28 1 21 22
M  V30 29 2 22 23
M  V30 30 1 24 25
M  V30 31 1 25 26
M  V30 32 1 27 28
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

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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