CAS号:518-69-4-延胡索甲素 - Corydaline-科华智慧

1. 主信息

英文名:	Corydaline
中文名:	延胡索甲素
CAS编号:	518-69-4
化学分子式：	C₂₂H₂₇NO₄
化学分子量：	369.5 g/mol
SMILES：	CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC
来源：	延胡索斑花黄堇
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	2,3,9,10-Tetramethoxy-13a-methyl-13ab-berbine corydaline D-corydaline

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%	1280	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥94.5%	240	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 54 57 0 1 0 0 0 0 0999 V2000 4.5346 -1.4908 -0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6695 2.0640 -0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 0.8155 -0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0192 -0.2121 0.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 -1.4702 0.2337 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3311 -0.2348 -0.2755 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3501 0.9691 0.4501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8538 -0.2270 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 -1.5570 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 -2.6764 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.9219 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 -0.2947 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 -2.6518 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -1.3893 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 1.0304 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 0.9207 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 2.0866 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 -0.3234 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9479 -1.3671 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 0.9303 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 0.8405 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 -0.2104 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 2.0445 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 -1.9629 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9086 2.9949 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 1.0500 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7597 -0.6006 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -0.1597 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.8998 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -1.7826 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -2.3811 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -3.5728 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 -2.7551 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -2.7247 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3714 -3.5247 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 1.9064 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 1.1095 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 0.1469 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 1.8186 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 3.0337 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 -2.2604 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5934 2.9556 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 -1.5973 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 -1.6817 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4464 -3.0554 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 3.3635 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5058 2.5343 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4659 3.8413 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 2.0529 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1581 0.2978 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 0.9780 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5522 0.0747 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8247 -0.5425 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 -1.6311 -1.3022 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 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 12 1 0 0 0 0 9 30 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 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 23 2 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

4.2 InChl

InChI=1S/C22H27NO4/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/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1

4.3 InChlKey

VRSRXLJTYQVOHC-YEJXKQKISA-N

4.4 Canonical SMILES

CC1C2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC

4.5 lsomeric SMILES

C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 1
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 3.4641 3 0 0
M  V30 6 C 4.33013 3.5 0 0
M  V30 7 C 5.19615 3 0 0
M  V30 8 C 5.19615 2 0 0
M  V30 9 C 4.33013 1.5 0 0
M  V30 10 C 4.33013 0.5 0 0
M  V30 11 C 3.4641 -2.77556e-16 0 0
M  V30 12 N 2.59808 0.5 0 0
M  V30 13 C 1.73205 1.94289e-16 0 0
M  V30 14 C 0.866025 0.5 0 0
M  V30 15 C 0.866025 1.5 0 0
M  V30 16 C 1.69451e-16 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 -9.72904e-16 -1 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 O -1.73205 -1.08247e-15 0 0
M  V30 23 C -2.59808 0.5 0 0
M  V30 24 O 6.06218 3.5 0 0
M  V30 25 C 6.9282 3 0 0
M  V30 26 O 4.33013 4.5 0 0
M  V30 27 C 5.19615 5 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 12
M  V30 5 1 3 4
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 26
M  V30 11 1 7 8
M  V30 12 1 7 24
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 12
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 1 14 19
M  V30 20 2 14 15
M  V30 21 1 15 16
M  V30 22 2 16 17
M  V30 23 1 17 18
M  V30 24 2 18 19
M  V30 25 1 18 22
M  V30 26 1 19 20
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
三七花	Notoginseng Flos	-
石榴皮	Pomegrate Rind	Pericarpium Grati
延胡索	Corydalis tuber	Rhizoma Corydalis
羊蹄根	root of Japanese Dock	Radix Rumicis japonici

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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