CAS号:6880-91-7-二氢白屈菜红碱 - Dihydrochelerythrine-科华智慧

1. 主信息

英文名:	Dihydrochelerythrine
中文名:	二氢白屈菜红碱
CAS编号:	6880-91-7
化学分子式：	C₂₁H₁₉NO₄
化学分子量：	349.4 g/mol
SMILES：	CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5
来源：	-
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	dihydrochelerythrine

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%	768	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 45 49 0 1 0 0 0 0 0999 V2000 5.2730 1.7869 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 1.9379 0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 -0.4469 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8207 -0.0957 0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 1.3992 -0.1086 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6221 0.1167 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -1.0277 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 1.5509 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 0.4550 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -0.8303 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -0.0302 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 -1.3446 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -2.2979 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5783 0.7006 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -2.4525 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 1.0671 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 2.0403 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 -1.8411 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -1.5398 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 0.8351 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 -0.4344 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 -0.3208 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -1.5880 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4591 0.9665 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 2.5927 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6706 -1.1990 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 2.5415 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 1.5107 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 -3.2013 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 -3.4622 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 2.0924 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 2.0229 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 3.0915 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 1.5486 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3072 -2.8439 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -2.5372 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -2.4307 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 1.1977 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 1.2124 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 2.2572 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 3.6653 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9198 2.4422 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5619 -2.0088 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5274 -1.5428 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7027 -0.8408 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 22 2 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 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 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 22 23 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C21H19NO4/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/h4-9H,10-11H2,1-3H3

4.3 InChlKey

ALZAZMCIBRHMFF-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)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 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 1.11022e-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 15
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 14
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 12
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 12 13
M  V30 16 1 14 23
M  V30 17 2 14 15
M  V30 18 1 15 16
M  V30 19 1 16 21
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 18 26
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 19 24
M  V30 26 2 20 21
M  V30 27 1 21 22
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	-
飞龙掌血	AsiaticTodda lia	Toddalia asiatica
干地黄	Adhesive Rehmannia Dried Root	Rehmannia glutinosa [Syn. Rehmannia glutinosa f. h
枸杞子	fruit of Chinese Wolfberry	Fructus Lycii
花椒	Pricklyash Peel	Pericarpium Zanthoxyli
两面针	Shinyleaf Pricklyash Root	Radix Zanthoxyli
延胡索	Corydalis tuber	Rhizoma Corydalis

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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