CAS号:30045-16-0-脱氢紫堇碱 - Dehydrocorydaline-科华智慧

1. 主信息

英文名:	Dehydrocorydaline
中文名:	脱氢紫堇碱
CAS编号:	30045-16-0
化学分子式：	C₂₂H₂₄NO₄+
化学分子量：	366.4 g/mol
SMILES：	CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC
来源：	延胡索
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	dehydrocorydalin dehydrocorydalin chloride dehydrocorydaline

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≥97.5%	800	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 51 54 0 0 0 0 0 0 0999 V2000 4.4956 1.6154 -0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 -2.1278 -0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9756 0.2454 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 -0.6328 0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 1.3334 -0.2590 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3109 0.1301 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 2.5756 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 2.5943 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 0.1402 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 1.3403 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -1.0200 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -0.9416 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 1.4261 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 0.3099 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 -1.0170 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 1.3661 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1352 -2.3492 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 0.4088 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -2.0762 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -0.9857 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 0.2038 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -0.7251 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -1.9669 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 2.3803 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 -2.9482 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5802 1.5064 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6999 -0.7855 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 2.5743 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 3.4448 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 3.4852 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 2.6356 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 2.4203 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 -1.9461 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 2.3256 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4721 -2.9251 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 -2.2523 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 -2.9638 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -3.0834 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -2.8565 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 2.5730 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1858 3.3390 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4815 1.8646 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5332 -3.8160 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6072 -2.4001 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 -3.2993 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3546 2.2446 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3217 1.8633 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6645 1.3536 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5134 -1.7801 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7735 -0.6756 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3807 -0.0146 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 22 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 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

2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

4.2 InChl

InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1

4.3 InChlKey

RFKQJTRWODZPHF-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)OC)OC)OC)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.73205 -3 0 0
M  V30 2 C -1.73205 -2 0 0
M  V30 3 C -2.59808 -1.5 0 0
M  V30 4 C -3.4641 -2 0 0
M  V30 5 C -4.33013 -1.5 0 0
M  V30 6 C -4.33013 -0.5 0 0
M  V30 7 C -3.4641 -6.10623e-16 0 0
M  V30 8 C -2.59808 -0.5 0 0
M  V30 9 C -1.73205 -6.38378e-16 0 0
M  V30 10 N -0.866025 -0.5 0 0 CHG=1
M  V30 11 C -0.866025 -1.5 0 0
M  V30 12 C -6.63998e-17 -2 0 0
M  V30 13 C 1.14226e-17 -3 0 0
M  V30 14 C 0.866025 -3.5 0 0
M  V30 15 C 1.73205 -3 0 0
M  V30 16 C 1.73205 -2 0 0
M  V30 17 C 0.866025 -1.5 0 0
M  V30 18 C 0.866025 -0.5 0 0
M  V30 19 C 0 0 0 0
M  V30 20 O 2.59808 -3.5 0 0
M  V30 21 C 3.4641 -3 0 0
M  V30 22 O 0.866025 -4.5 0 0
M  V30 23 C 8.33201e-16 -5 0 0
M  V30 24 O -3.4641 1 0 0
M  V30 25 C -4.33013 1.5 0 0
M  V30 26 O -5.19615 -1.02696e-15 0 0
M  V30 27 C -6.06218 -0.5 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 2 6 7
M  V30 9 1 6 26
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 1 18 19
M  V30 27 1 20 21
M  V30 28 1 22 23
M  V30 29 1 24 25
M  V30 30 1 26 27
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
长距延胡索	Longspur Corydalis	Corydalis longicalcarata
东北延胡索	Amur Corydalis Equivalent plant: Corydalis repens	Corydalis ambigua var. amurensis [Syn. Corydalis a
对叶元胡	Ledeour Corydalis	Corydalis ledebouriana
石榴皮	Pomegrate Rind	Pericarpium Grati
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