CAS号:476-32-4-白屈菜碱 - Chelidonine-科华智慧

1. 主信息

英文名:	Chelidonine
中文名:	白屈菜碱
CAS编号:	476-32-4
化学分子式：	C₂₀H₁₉NO₅
化学分子量：	353.4 g/mol
SMILES：	CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6
来源：	白屈菜
结构类型：	喹啉/异喹啉类生物碱
其它名称或标识：	chelidonine chelidonine bisulfate chelidonine hydrochloride chelidonine sulfate chelidonine tartrate

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%	648	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 45 50 0 1 0 0 0 0 0999 V2000 -0.3650 1.3863 1.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 -1.7180 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9927 0.0161 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -1.6499 -0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9419 0.4327 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -1.1853 0.8356 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4342 0.9329 -0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3539 -0.4060 -0.2983 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0654 1.9263 0.6995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9346 0.7107 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -0.1001 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 2.2858 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 -1.5966 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 1.1364 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 -0.4855 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -1.0735 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 1.7178 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -2.3732 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -0.6284 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 1.3643 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 -0.8128 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 0.3592 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 0.3719 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 1.5450 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9162 -1.3003 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2802 -0.8558 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 1.3863 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 -0.9740 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 2.8544 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 2.7102 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 3.0528 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 -2.0000 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -2.3921 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -2.0176 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 2.6451 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -2.1020 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -3.0646 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 -2.9172 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 2.3086 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 1.2886 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 2.3194 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4930 -1.3075 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 -2.0181 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8811 -0.7034 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 -1.4059 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 18 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 27 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 15 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 24 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,12S,13R)-24-methyl-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/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1

4.3 InChlKey

GHKISGDRQRSCII-ZOCIIQOWSA-N

4.4 Canonical SMILES

CN1CC2=C(C=CC3=C2OCO3)C4C1C5=CC6=C(C=C5CC4O)OCO6

4.5 lsomeric SMILES

CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.59591 1.66176 0 0
M  V30 2 N 3.46179 1.16151 0 0
M  V30 3 C 4.30694 1.64916 0 0
M  V30 4 C 5.15179 1.16106 0 0
M  V30 5 C 5.1515 0.185317 0 0
M  V30 6 C 5.99584 -0.302484 0 0
M  V30 7 C 6.84098 0.18516 0 0
M  V30 8 C 6.84128 1.1609 0 0
M  V30 9 C 5.99694 1.6487 0 0
M  V30 10 O 6.84179 3.11106 0 0
M  V30 11 C 7.68613 2.62326 0 0
M  V30 12 O 7.68643 1.64855 0 0
M  V30 13 C 4.30635 -0.302327 0 0
M  V30 14 C 3.4615 0.18577 0 0
M  V30 15 C 2.61665 -0.301362 0 0
M  V30 16 C 1.77207 0.186252 0 0
M  V30 17 C 0.927498 -0.301362 0 0
M  V30 18 C 0.927498 -1.27659 0 0
M  V30 19 C 1.77207 -1.76421 0 0
M  V30 20 C 2.61665 -1.27659 0 0
M  V30 21 C 3.4615 -1.76469 0 0
M  V30 22 C 4.30635 -1.27756 0 0
M  V30 23 O 5.17223 -1.7778 0 0
M  V30 24 O 1.00228e-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 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 14
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 1 5 13
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 8 12
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 13 22
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 2 15 16
M  V30 21 1 16 17
M  V30 22 1 17 26
M  V30 23 2 17 18
M  V30 24 1 18 19
M  V30 25 1 18 24
M  V30 26 2 19 20
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 24 25
M  V30 31 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
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
白屈菜	Chelidonii Herba	-
白屈菜根	Radix Chelidonii maji	-
二爷金罂粟	-	-
荷包牡丹根	Showy Bleedingheart Root	Dicentra spectabilis
铃兰	Lily of Valley	Convallaria keiskei [Syn. Convallaria majalis]
秃疮花	Slenderstalk Dicranostigma	Dicranostigma franchetianum [Syn. Dicranostigma le
小百部	Officinal Asparagus	Asparagus officinalis
野罂粟	Iceland Poppy Equivalent plant: Papaver nudicaule	Papaver nudicaule

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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