CAS号:18797-80-3-乙酰紫堇灵 - Acetylcorynoline-科华智慧

1. 主信息

英文名:	Acetylcorynoline
中文名:	乙酰紫堇灵
CAS编号:	18797-80-3
化学分子式：	C₂₃H₂₃NO₆
化学分子量：	409.4 g/mol
SMILES：	CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3
来源：	地丁草
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	acetylcorynoline

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%	640	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 53 58 0 1 0 0 0 0 0999 V2000 -1.0513 -3.2232 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 3.3449 -0.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 2.2456 -1.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 2.0057 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 0.7470 -2.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -4.7836 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 1.1288 2.3470 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7394 -0.9741 1.2662 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4816 -0.0851 1.7658 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1075 -2.1997 0.5417 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7143 -0.1400 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 0.1059 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -1.7779 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 -1.4793 2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -0.6863 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 1.2732 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 2.0088 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 -0.7538 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 1.0042 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 1.8302 3.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 1.9864 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -0.4885 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 1.1619 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 1.3643 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 -0.0054 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 0.4445 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -4.3375 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 3.5003 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 1.7419 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -4.9594 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 -0.6531 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -2.6413 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 -1.4461 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -2.6267 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -2.0531 3.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 -0.6546 3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 -2.1304 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 2.5098 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 2.7872 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -1.8326 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 1.5700 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 2.5612 2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 1.1371 4.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 2.3828 4.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -1.0747 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 -0.4968 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 4.0530 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 4.0837 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 1.3967 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 2.6752 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 -4.2542 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -5.2505 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -5.8544 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 27 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 25 2 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 27 30 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1R,12S,13R)-13,24-dimethyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-yl] acetate

4.2 InChl

InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1

4.3 InChlKey

PUHCFWFODBLSAP-WWNPGLIZSA-N

4.4 Canonical SMILES

CC(=O)OC1CC2=CC3=C(C=C2C4C1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3

4.5 lsomeric SMILES

CC(=O)O[C@H]1CC2=CC3=C(C=C2[C@@H]4[C@]1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 6.71386 -0.877572 0 0
M  V30 2 C 6.13913 -0.0860544 0 0
M  V30 3 O 6.53724 0.807431 0 0
M  V30 4 O 5.1663 -0.188023 0 0
M  V30 5 C 4.31932 0.301302 0 0
M  V30 6 C 3.47192 -0.187297 0 0
M  V30 7 C 2.62453 0.30227 0 0
M  V30 8 C 1.77741 -0.186813 0 0
M  V30 9 C 0.930292 0.30227 0 0
M  V30 10 C 0.930292 1.28044 0 0
M  V30 11 C 1.77741 1.76952 0 0
M  V30 12 C 2.62453 1.28044 0 0
M  V30 13 C 3.47192 1.76904 0 0
M  V30 14 C 4.31932 1.27947 0 0
M  V30 15 C 5.16701 1.76858 0 0
M  V30 16 C 5.16731 2.74726 0 0
M  V30 17 C 4.31991 3.23683 0 0
M  V30 18 N 3.47222 2.74772 0 0
M  V30 19 C 2.60634 3.24796 0 0
M  V30 20 C 6.015 3.23637 0 0
M  V30 21 C 6.86188 2.7471 0 0
M  V30 22 C 6.86159 1.76842 0 0
M  V30 23 C 6.01389 1.27931 0 0
M  V30 24 O 7.70958 3.23622 0 0
M  V30 25 C 7.70928 4.21387 0 0
M  V30 26 O 6.8624 4.70314 0 0
M  V30 27 C 5.1852 0.779221 0 0
M  V30 28 O -1.31068e-15 1.58271 0 0
M  V30 29 C -0.574952 0.791353 0 0
M  V30 30 O -0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 14
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 12
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 1 9 30
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 28
M  V30 15 2 11 12
M  V30 16 1 12 13
M  V30 17 1 13 18
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 14 27
M  V30 21 1 15 23
M  V30 22 2 15 16
M  V30 23 1 16 17
M  V30 24 1 16 20
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 20 26
M  V30 28 2 20 21
M  V30 29 1 21 22
M  V30 30 1 21 24
M  V30 31 2 22 23
M  V30 32 1 24 25
M  V30 33 1 25 26
M  V30 34 1 28 29
M  V30 35 1 29 30
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
槐角	pod of Japanese pagodatree	fructus Sophorae
苦地丁	all - grass of Bunge Corydalis	Herba Corydalis bungeae
紫花鱼灯草	Incised Corydalis	Corydalis incisa

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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