CAS号:18797-79-0-紫堇灵 - Corynoline-科华智慧

1. 主信息

英文名:	Corynoline
中文名:	紫堇灵
CAS编号:	18797-79-0
化学分子式：	C₂₁H₂₁NO₅
化学分子量：	367.4 g/mol
SMILES：	CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O
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：	corynoline

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%	432	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 48 53 0 1 0 0 0 0 0999 V2000 -0.1882 -1.5533 -1.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 2.0195 -0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9803 0.1826 -0.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 1.9230 0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9723 -0.1885 -0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 1.4630 -0.2256 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4661 -0.9927 0.5561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4058 0.3247 0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0439 -2.0178 -0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9692 -0.7036 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 0.1065 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -2.3422 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 -1.6287 1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 0.6193 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 1.7879 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -1.1336 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -1.7655 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 1.1803 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 1.3908 -1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 0.8162 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -1.2867 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 0.9931 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6936 -0.2294 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -1.5334 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 -0.2083 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8038 1.6098 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 1.1671 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 0.6870 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 -2.9688 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -2.8794 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -3.0078 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 -1.7493 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -1.0037 2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 -2.6194 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 2.6250 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 2.1504 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 -2.7946 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4191 2.1392 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 1.0726 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 2.3912 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 0.7406 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 -2.2352 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -1.5804 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 -2.3569 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1965 1.9594 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3777 2.0809 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9708 1.1430 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 1.6739 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 43 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 23 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 25 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 17 24 2 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 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-ol

4.2 InChl

InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m0/s1

4.3 InChlKey

IQUGPRHKZNCHGC-TYPHKJRUSA-N

4.4 Canonical SMILES

CC12C(CC3=CC4=C(C=C3C1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O

4.5 lsomeric SMILES

C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -5.17223 -0.77538 0 0
M  V30 2 C -4.30635 -1.27563 0 0
M  V30 3 C -4.30635 -0.300398 0 0
M  V30 4 C -3.4615 0.186735 0 0
M  V30 5 C -2.61665 -0.301362 0 0
M  V30 6 C -1.77207 0.186252 0 0
M  V30 7 C -0.927498 -0.301362 0 0
M  V30 8 C -0.927498 -1.27659 0 0
M  V30 9 C -1.77207 -1.76421 0 0
M  V30 10 C -2.61665 -1.27659 0 0
M  V30 11 C -3.4615 -1.76372 0 0
M  V30 12 N -3.46179 -2.73947 0 0
M  V30 13 C -4.30694 -3.22711 0 0
M  V30 14 C -5.15179 -2.73901 0 0
M  V30 15 C -5.1515 -1.76327 0 0
M  V30 16 C -5.99584 -1.27547 0 0
M  V30 17 C -6.84098 -1.76311 0 0
M  V30 18 C -6.84128 -2.73886 0 0
M  V30 19 C -5.99694 -3.22666 0 0
M  V30 20 O -6.84179 -4.68902 0 0
M  V30 21 C -7.68613 -4.20122 0 0
M  V30 22 O -7.68643 -3.2265 0 0
M  V30 23 C -2.59591 -3.23971 0 0
M  V30 24 O -1.77327e-15 -1.57795 0 0
M  V30 25 C 0.573226 -0.788977 0 0
M  V30 26 O 0 -0 0 0
M  V30 27 O -5.17223 0.19985 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 1 2 15
M  V30 4 1 2 3
M  V30 5 1 3 4
M  V30 6 1 3 27
M  V30 7 1 4 5
M  V30 8 1 5 10
M  V30 9 2 5 6
M  V30 10 1 6 7
M  V30 11 1 7 26
M  V30 12 2 7 8
M  V30 13 1 8 9
M  V30 14 1 8 24
M  V30 15 2 9 10
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 23
M  V30 20 1 13 14
M  V30 21 1 14 19
M  V30 22 2 14 15
M  V30 23 1 15 16
M  V30 24 2 16 17
M  V30 25 1 17 18
M  V30 26 1 18 22
M  V30 27 2 18 19
M  V30 28 1 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 24 25
M  V30 32 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
槐角	pod of Japanese pagodatree	fructus Sophorae
尖距紫堇	Sharpspur Corydalis	Corydalis suaveolens [Syn. Corydalis sheareri]
苦地丁	all - grass of Bunge Corydalis	Herba Corydalis bungeae
延胡索	Corydalis tuber	Rhizoma Corydalis
印度萝芙木	Java Devilpepper	Rauwolfia serpentina
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