CAS号:28342-31-6-6-乙氧基血根碱 - Ethoxysanguinarine-科华智慧

1. 主信息

英文名:	Ethoxysanguinarine
中文名:	6-乙氧基血根碱
CAS编号:	28342-31-6
化学分子式：	C₂₂H₁₉NO₅
化学分子量：	377.4 g/mol
SMILES：	CCOC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6
来源：	-
结构类型：	-
其它名称或标识：	14-ethoxy-13-methyl-13,14-dihydro-(1,3)dioxolo(4',5':4,5)benzo(1,2-c)(1,3)dioxolo(4,5-i)phenanthridine ethoxysanguinarine

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%	768	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 47 52 0 1 0 0 0 0 0999 V2000 1.2468 -1.8660 0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 -1.4233 -0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 0.4588 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 -1.4892 -0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0152 0.5287 0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 -0.8772 -0.8851 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4420 -1.2869 -0.2956 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4585 0.2464 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 -0.1153 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 1.3062 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 1.1711 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 0.3217 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 -0.2607 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 1.4972 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 2.4347 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 2.2587 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 -0.9402 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 0.8108 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 2.5331 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 -0.7291 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 2.0830 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 1.6208 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 -0.5720 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 0.5742 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -2.9804 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -0.9598 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2675 -0.7824 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 -3.5629 2.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 -2.0433 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 3.2650 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 3.2692 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -0.1924 -2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -0.7739 -2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -1.9294 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 3.4337 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 -1.6628 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 2.9277 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 2.5149 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6198 -2.6934 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -3.7417 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 -1.2020 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3338 -1.4871 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8114 -1.3739 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8949 -0.6772 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 -4.4311 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 -3.8681 2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -2.8149 3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 18 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 22 2 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 25 28 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

23-ethoxy-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)-octaene

4.2 InChl

InChI=1S/C22H19NO5/c1-3-24-22-19-13(6-7-16-21(19)28-11-25-16)14-5-4-12-8-17-18(27-10-26-17)9-15(12)20(14)23(22)2/h4-9,22H,3,10-11H2,1-2H3

4.3 InChlKey

FCEXWTOTHXCQCQ-UHFFFAOYSA-N

4.4 Canonical SMILES

CCOC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.14045 4.31547 0 0
M  V30 2 C 3.74244 3.42219 0 0
M  V30 3 O 4.31704 2.63086 0 0
M  V30 4 C 4.31677 1.65292 0 0
M  V30 5 C 5.16355 1.16371 0 0
M  V30 6 C 5.16325 0.18574 0 0
M  V30 7 C 6.00952 -0.303175 0 0
M  V30 8 C 6.8566 0.185582 0 0
M  V30 9 C 6.85689 1.16355 0 0
M  V30 10 C 6.01063 1.65247 0 0
M  V30 11 O 6.85741 3.11816 0 0
M  V30 12 C 7.70367 2.62925 0 0
M  V30 13 O 7.70397 1.65231 0 0
M  V30 14 C 4.31618 -0.303017 0 0
M  V30 15 C 3.4694 0.186194 0 0
M  V30 16 N 3.46969 1.16416 0 0
M  V30 17 C 2.60381 1.6644 0 0
M  V30 18 C 2.62262 -0.30205 0 0
M  V30 19 C 1.77612 0.186677 0 0
M  V30 20 C 0.929615 -0.30205 0 0
M  V30 21 C 0.929615 -1.27951 0 0
M  V30 22 C 1.77612 -1.76823 0 0
M  V30 23 C 2.62262 -1.27951 0 0
M  V30 24 C 3.4694 -1.76872 0 0
M  V30 25 C 4.31618 -1.28047 0 0
M  V30 26 O -1.00228e-15 -1.58156 0 0
M  V30 27 C -0.574534 -0.790778 0 0
M  V30 28 O 0 -0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 16
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 14
M  V30 10 2 7 8
M  V30 11 1 8 9
M  V30 12 1 9 13
M  V30 13 2 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 13
M  V30 17 1 14 25
M  V30 18 2 14 15
M  V30 19 1 15 16
M  V30 20 1 15 18
M  V30 21 1 16 17
M  V30 22 1 18 23
M  V30 23 2 18 19
M  V30 24 1 19 20
M  V30 25 1 20 28
M  V30 26 2 20 21
M  V30 27 1 21 22
M  V30 28 1 21 26
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 26 27
M  V30 33 1 27 28
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

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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