CAS号:34316-15-9-白屈菜红碱 - Chelerythrine-科华智慧

1. 主信息

英文名:	Chelerythrine
中文名:	白屈菜红碱
CAS编号:	34316-15-9
化学分子式：	C₂₁H₁₈NO₄+
化学分子量：	348.4 g/mol
SMILES：	C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
来源：	-
结构类型：	-
其它名称或标识：	chelerythrine chelerythrine chloride chelerythrine hydroxide chelerythrine sulfate norchelerythrine

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	HPLC≥98%	320	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 44 48 0 0 0 0 0 0 0999 V2000 5.1819 -1.8038 -0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 0.4079 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 -1.8684 -0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 0.2469 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -1.2505 -0.0851 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5571 -0.0409 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.1039 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 0.0676 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 0.9331 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 -0.3731 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 1.3661 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -1.4406 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 2.3587 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 -1.0436 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 2.4868 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 1.5367 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 -0.8361 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -0.6004 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 1.9906 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 0.4203 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -2.5555 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 0.4622 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 1.7589 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3832 -1.0073 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 -2.5490 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5133 0.2298 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -2.4545 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 3.2791 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -2.0899 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 3.4866 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 2.5242 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 3.0263 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 -2.6171 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -2.7406 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -3.3918 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7169 2.6007 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9643 -1.1961 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9771 -1.3163 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 -3.5736 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -2.0628 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 -2.5853 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5770 0.0365 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -0.5658 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 1.1983 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 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 26 44 1 0 0 0 0 M CHG 1 5 1

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4. 国际命名与标识

4.1 IUPAC Name

1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium

4.2 InChl

InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1

4.3 InChlKey

LLEJIEBFSOEYIV-UHFFFAOYSA-N

4.4 Canonical SMILES

C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -2.68311 3.30902 0 0
M  V30 2 N -3.54913 2.80902 0 0 CHG=1
M  V30 3 C -3.54913 1.80902 0 0
M  V30 4 C -4.41516 1.30902 0 0
M  V30 5 C -5.28118 1.80902 0 0
M  V30 6 C -6.14721 1.30902 0 0
M  V30 7 C -7.01323 1.80902 0 0
M  V30 8 C -7.01323 2.80902 0 0
M  V30 9 C -6.14721 3.30902 0 0
M  V30 10 C -5.28118 2.80902 0 0
M  V30 11 C -4.41516 3.30902 0 0
M  V30 12 O -6.14721 4.30902 0 0
M  V30 13 C -7.01323 4.80902 0 0
M  V30 14 O -7.87926 3.30902 0 0
M  V30 15 C -7.87926 4.30902 0 0
M  V30 16 C -4.41516 0.309017 0 0
M  V30 17 C -3.54913 -0.190983 0 0
M  V30 18 C -2.68311 0.309017 0 0
M  V30 19 C -1.81708 -0.190983 0 0
M  V30 20 C -0.951057 0.309017 0 0
M  V30 21 C -0.951057 1.30902 0 0
M  V30 22 C -1.81708 1.80902 0 0
M  V30 23 C -2.68311 1.30902 0 0
M  V30 24 O -1.44329e-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 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 11
M  V30 3 2 2 3
M  V30 4 1 3 23
M  V30 5 1 3 4
M  V30 6 2 4 5
M  V30 7 1 4 16
M  V30 8 1 5 10
M  V30 9 1 5 6
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 14
M  V30 14 1 9 10
M  V30 15 1 9 12
M  V30 16 2 10 11
M  V30 17 1 12 13
M  V30 18 1 14 15
M  V30 19 2 16 17
M  V30 20 1 17 18
M  V30 21 1 18 23
M  V30 22 2 18 19
M  V30 23 1 19 20
M  V30 24 1 20 26
M  V30 25 2 20 21
M  V30 26 1 21 22
M  V30 27 1 21 24
M  V30 28 2 22 23
M  V30 29 1 24 25
M  V30 30 1 25 26
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
白屈菜	Chelidonii Herba	-
两面针	Shinyleaf Pricklyash Root	Radix Zanthoxyli

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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