CAS号:2447-54-3-血根碱 - Sanguinarium-科华智慧

1. 主信息

英文名:	Sanguinarium
中文名:	血根碱
CAS编号:	2447-54-3
化学分子式：	C₂₀H₁₄NO₄+
化学分子量：	332.3 g/mol
SMILES：	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
来源：	-
结构类型：	-
其它名称或标识：	pseudo-chelerythrine pseudochelerythrine sanguinarin sanguinarine sanguinarine chloride

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%	320	点击购买	2-8℃,避光	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 39 44 0 0 0 0 0 0 0999 V2000 -4.4631 1.8357 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 -0.0135 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 1.8104 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 -0.4145 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 1.3017 -0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3506 0.0834 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 -1.0577 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -0.8787 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 -0.0377 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 0.4388 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -1.3440 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 1.5059 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 0.6328 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 -2.3199 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 -2.4600 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 1.0682 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -1.9429 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7019 -0.4179 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -1.5271 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 0.8486 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 -0.4152 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 2.6036 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 -1.7196 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8417 1.4177 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.0017 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 2.5218 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -3.2383 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 -3.4658 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 2.1186 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 -2.9806 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -2.5206 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 2.7150 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 2.7316 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 3.4461 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 -2.5515 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 1.8256 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3325 1.8267 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 1.2482 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7759 1.2439 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 23 2 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 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

24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

4.2 InChl

InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1

4.3 InChlKey

INVGWHRKADIJHF-UHFFFAOYSA-N

4.4 Canonical SMILES

C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59591 3.23971 0 0
M  V30 2 N 3.46179 2.73947 0 0 CHG=1
M  V30 3 C 3.4615 1.76372 0 0
M  V30 4 C 4.30635 1.27563 0 0
M  V30 5 C 5.1515 1.76327 0 0
M  V30 6 C 5.99584 1.27547 0 0
M  V30 7 C 6.84098 1.76311 0 0
M  V30 8 C 6.84128 2.73886 0 0
M  V30 9 C 5.99694 3.22666 0 0
M  V30 10 C 5.15179 2.73901 0 0
M  V30 11 C 4.30694 3.22711 0 0
M  V30 12 O 6.84179 4.68902 0 0
M  V30 13 C 7.68613 4.20122 0 0
M  V30 14 O 7.68643 3.2265 0 0
M  V30 15 C 4.30635 0.300398 0 0
M  V30 16 C 3.4615 -0.186735 0 0
M  V30 17 C 2.61665 0.301362 0 0
M  V30 18 C 1.77207 -0.186252 0 0
M  V30 19 C 0.927498 0.301362 0 0
M  V30 20 C 0.927498 1.27659 0 0
M  V30 21 C 1.77207 1.76421 0 0
M  V30 22 C 2.61665 1.27659 0 0
M  V30 23 O 3.85494e-16 1.57795 0 0
M  V30 24 C -0.573226 0.788977 0 0
M  V30 25 O 0 -0 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 22
M  V30 5 1 3 4
M  V30 6 2 4 5
M  V30 7 1 4 15
M  V30 8 1 5 10
M  V30 9 1 5 6
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 1 8 14
M  V30 13 2 8 9
M  V30 14 1 9 10
M  V30 15 1 9 12
M  V30 16 2 10 11
M  V30 17 1 12 13
M  V30 18 1 13 14
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 17 22
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 19 25
M  V30 25 2 19 20
M  V30 26 1 20 21
M  V30 27 1 20 23
M  V30 28 2 21 22
M  V30 29 1 23 24
M  V30 30 1 24 25
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	-
博落回	Pink Plumepoppy	Macleaya cordata
荷包牡丹根	Showy Bleedingheart Root	Dicentra spectabilis
蓟罂粟	Mexican Pricklepoppy	Argemone mexicana
菊花黄连	Yellowflower Corydalis	Corydalis pallida
丽春花	Corn Poppy	Papaver commutatum [Syn. Papaver rhoeas ]
两面针	Shinyleaf Pricklyash Root	Radix Zanthoxyli
绿绒蒿	all-grass of entire meconopsis	herba meconpsis integrifoliae
美洲血根草	Bloodroot	Sanguinaria canadensis

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7. 相关靶点

基因靶点	靶点位置	参考文献
AKT1	14q32.33	27154977
AKT1	14q32.33	31819036
ASAH1	8p22	30735839
ATG5	6q21	26472194
BCL2	18q21.33	31163195
CCND1	11q13.3	31163195
EIF4A1	17p13.1	31402318
GSK3B	3q13.33	27154977
HIF1A	14q23.2	31819036
MAP2K1	15q22.31	26472194

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8. 相关疾病

疾病名称	疾病类型	参考文献
Brain Neoplasms	group	26472194
Glioma	disease	26472194
leukemia	disease	27154977
Liver neoplasms	group	31163195
Prostatic Neoplasms	group	30735839

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