CAS号:548-30-1-氧化血根碱 - Hydroxysanguinarine-科华智慧

1. 主信息

英文名:	Hydroxysanguinarine
中文名:	氧化血根碱
CAS编号:	548-30-1
化学分子式：	C₂₀H₁₃NO₅
化学分子量：	347.3 g/mol
SMILES：	CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6
来源：	合成化合物
结构类型：	-
其它名称或标识：	oxysanguinarine

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	640	2-8℃	现货	-
科华智慧	20mg	HPLC≥98%	1280	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 39 44 0 0 0 0 0 0 0999 V2000 -4.5679 1.5474 0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9277 -0.4156 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1413 1.6929 0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -0.5072 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 2.6119 -0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 1.3744 -0.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 0.1050 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -1.0591 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 -0.9530 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 -0.0259 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 0.3117 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 -1.3280 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 1.5239 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 0.4064 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 -2.3088 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 -2.4370 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 1.0163 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 -2.0848 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6081 -0.7102 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 -1.5430 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 0.7728 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 -0.4741 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 2.5594 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 -1.9718 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8952 1.0209 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3263 0.8754 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -3.2314 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -3.4350 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 2.0187 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 -3.0946 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -2.5356 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 3.1464 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 3.2000 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 2.2970 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 -2.8548 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5214 1.3483 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3105 1.4276 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 0.9281 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9744 1.2768 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 19 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 26 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 14 19 2 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 24 2 0 0 0 0 18 30 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-one

4.2 InChl

InChI=1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3

4.3 InChlKey

UFHGABBBZRPRJV-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -4.24588 -1.44931 0 0
M  V30 2 N -3.38 -1.94955 0 0
M  V30 3 C -3.3803 -2.92529 0 0
M  V30 4 C -2.53544 -3.41339 0 0
M  V30 5 C -2.53544 -4.38862 0 0
M  V30 6 C -3.3803 -4.87575 0 0
M  V30 7 C -4.22515 -4.38766 0 0
M  V30 8 C -5.06972 -4.87527 0 0
M  V30 9 C -5.91429 -4.38766 0 0
M  V30 10 C -5.91429 -3.41243 0 0
M  V30 11 C -5.06972 -2.92481 0 0
M  V30 12 C -4.22515 -3.41243 0 0
M  V30 13 O -6.84179 -3.11106 0 0
M  V30 14 C -7.41502 -3.90004 0 0
M  V30 15 O -6.84179 -4.68902 0 0
M  V30 16 C -1.6903 -2.92575 0 0
M  V30 17 C -1.69 -1.95001 0 0
M  V30 18 C -2.53485 -1.46191 0 0
M  V30 19 O -2.53457 -0.461909 0 0
M  V30 20 C -0.844852 -1.46236 0 0
M  V30 21 C -0.000512031 -1.95016 0 0
M  V30 22 C -0.000807848 -2.9259 0 0
M  V30 23 C -0.845956 -3.41355 0 0
M  V30 24 O 0.844636 -1.46252 0 0
M  V30 25 C 0.84434 -0.487801 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 18
M  V30 3 1 2 3
M  V30 4 1 3 12
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 16
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 12
M  V30 11 2 7 8
M  V30 12 1 8 9
M  V30 13 1 9 15
M  V30 14 2 9 10
M  V30 15 1 10 11
M  V30 16 1 10 13
M  V30 17 2 11 12
M  V30 18 1 13 14
M  V30 19 1 14 15
M  V30 20 1 16 23
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 1 17 20
M  V30 24 2 18 19
M  V30 25 1 20 26
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 21 24
M  V30 29 2 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	-
博落回	Pink Plumepoppy	Macleaya cordata
菊花黄连	Yellowflower Corydalis	Corydalis pallida
苦地丁	all - grass of Bunge Corydalis	Herba Corydalis bungeae
毛叶藜芦	Largeflower Falsehellebore	Veratrum grandiflorum
木棉花	Flower of Common Bombax	Flos Gossampini
木通	Akebia, Clematis stem	Caulis Aristolochiae seu Clematis
桑澄	Osage Orange	Maclura pomifera
桑叶	Mulberry Leaf	Folium Mori

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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