CAS号:83218-34-2-去氢紫堇碱 - Benzo(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 8,9-dimethoxy-6-methyl--科华智慧

1. 主信息

英文名:	Benzo(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 8,9-dimethoxy-6-methyl-
中文名:	去氢紫堇碱
CAS编号:	83218-34-2
化学分子式：	C₂₁H₁₈NO₄+
化学分子量：	348.4 g/mol
SMILES：	CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC(=C(C=C5C=C4)OC)OC)OCO3
来源：	-
结构类型：	-
其它名称或标识：	-

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≥97.5%	1280	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 4.8783 -1.4730 -0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 0.5465 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 2.0157 0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 -0.4397 -0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 -1.4402 -0.1028 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1212 -0.2335 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 0.9464 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 0.9109 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6968 -0.3379 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 -0.2441 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 -1.4849 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2461 -1.4769 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -0.3615 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -2.6039 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 2.0881 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 0.7903 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 -2.6528 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 2.3280 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 0.9197 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2498 2.0319 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 -1.5265 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 0.8625 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4077 -0.3624 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 -0.8900 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 2.6589 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4219 -0.5715 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 -2.4715 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 -3.5198 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 3.1007 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 -3.6194 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 2.4211 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 3.2004 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 2.5411 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 1.9329 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 2.9361 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -2.4844 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 -1.1697 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 -1.2992 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4367 2.0013 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 2.9535 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 3.5583 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1122 -1.4957 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.6137 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2056 0.2907 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 19 2 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 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

16,17-dimethoxy-12-methyl-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaene

4.2 InChl

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

4.3 InChlKey

TWSZDJCOYVYRGM-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC(=C(C=C5C=C4)OC)OC)OCO3

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 4.41516 -1.30902 0 0
M  V30 2 C 3.54913 -1.80902 0 0
M  V30 3 C 2.68311 -1.30902 0 0
M  V30 4 C 2.68311 -0.309017 0 0
M  V30 5 C 1.81708 0.190983 0 0
M  V30 6 C 0.951057 -0.309017 0 0
M  V30 7 C 0.951057 -1.30902 0 0
M  V30 8 C 1.81708 -1.80902 0 0
M  V30 9 C 1.81708 -2.80902 0 0
M  V30 10 N 2.68311 -3.30902 0 0 CHG=1
M  V30 11 C 3.54913 -2.80902 0 0
M  V30 12 C 4.41516 -3.30902 0 0
M  V30 13 C 5.28118 -2.80902 0 0
M  V30 14 C 6.14721 -3.30902 0 0
M  V30 15 C 6.14721 -4.30902 0 0
M  V30 16 C 5.28118 -4.80902 0 0
M  V30 17 C 4.41516 -4.30902 0 0
M  V30 18 C 3.54913 -4.80902 0 0
M  V30 19 C 2.68311 -4.30902 0 0
M  V30 20 O 7.01323 -4.80902 0 0
M  V30 21 C 7.01323 -5.80902 0 0
M  V30 22 O 7.01323 -2.80902 0 0
M  V30 23 C 7.87926 -3.30902 0 0
M  V30 24 O 1.22125e-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 8
M  V30 5 1 3 4
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 6 26
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 24
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 10 19
M  V30 15 2 10 11
M  V30 16 1 11 12
M  V30 17 1 12 17
M  V30 18 2 12 13
M  V30 19 1 13 14
M  V30 20 2 14 15
M  V30 21 1 14 22
M  V30 22 1 15 16
M  V30 23 1 15 20
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 2 18 19
M  V30 27 1 20 21
M  V30 28 1 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

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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