CAS号:72401-54-8-6-甲氧基二氢血根碱 - 6-Methoxydihydrosanguinarine-科华智慧

1. 主信息

英文名:	6-Methoxydihydrosanguinarine
中文名:	6-甲氧基二氢血根碱
CAS编号:	72401-54-8
化学分子式：	C₂₁H₁₇NO₅
化学分子量：	363.4 g/mol
SMILES：	CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	6-methoxydihydro-sanguinarine 6-methoxydihydrosanguinarine

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≥98.5%	1600	2-8℃	现货	-
科华智慧	20mg	HPLC≥98.5%	4000	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 44 49 0 1 0 0 0 0 0999 V2000 1.2476 -1.7538 1.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 -1.6044 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9201 0.2862 -0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 -1.7081 -0.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0065 0.4496 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -1.1453 -0.5881 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4463 -1.4361 0.0721 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4500 0.0744 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 -0.2612 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 1.2051 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 1.0504 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 0.1735 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 -0.4211 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 1.4363 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 2.4210 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 2.1409 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -1.4893 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 0.6557 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 2.5367 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -0.9303 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 1.9481 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 1.5849 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 -0.7457 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 0.4801 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 -1.1488 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -2.8574 1.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2616 -0.9417 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -2.3031 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 3.3101 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 3.1654 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -0.8482 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 -1.3927 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -2.5295 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 3.5058 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 -1.9255 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 2.7956 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 2.5444 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 -1.5738 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -1.5131 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -3.7052 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -2.5821 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -3.1704 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8082 -1.3762 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8874 -1.0100 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 25 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 28 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 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 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

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4. 国际命名与标识

4.1 IUPAC Name

23-methoxy-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/C21H17NO5/c1-22-19-13(4-3-11-7-16-17(8-14(11)19)26-9-25-16)12-5-6-15-20(27-10-24-15)18(12)21(22)23-2/h3-8,21H,9-10H2,1-2H3

4.3 InChlKey

MHPDDMNAUJQRSW-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59986 -1.66429 0 0
M  V30 2 N -3.46706 -1.16328 0 0
M  V30 3 C -4.31349 -1.65166 0 0
M  V30 4 C -5.15963 -1.16282 0 0
M  V30 5 C -5.15933 -0.185599 0 0
M  V30 6 C -6.00495 0.302944 0 0
M  V30 7 C -6.85139 -0.185441 0 0
M  V30 8 C -6.85168 -1.16267 0 0
M  V30 9 C -6.00606 -1.65121 0 0
M  V30 10 O -6.85219 -3.11579 0 0
M  V30 11 C -7.69782 -2.62725 0 0
M  V30 12 O -7.69811 -1.65105 0 0
M  V30 13 C -4.3129 0.302787 0 0
M  V30 14 C -3.46676 -0.186052 0 0
M  V30 15 C -2.62062 0.301821 0 0
M  V30 16 C -1.77477 -0.186535 0 0
M  V30 17 C -0.928908 0.301821 0 0
M  V30 18 C -0.928908 1.27853 0 0
M  V30 19 C -1.77477 1.76689 0 0
M  V30 20 C -2.62062 1.27853 0 0
M  V30 21 C -3.46676 1.76737 0 0
M  V30 22 C -4.3129 1.2795 0 0
M  V30 23 O -2.16981e-16 1.58035 0 0
M  V30 24 C 0.574097 0.790177 0 0
M  V30 25 O 0 -0 0 0
M  V30 26 O -4.31376 -2.62886 0 0
M  V30 27 C -3.7396 -3.41958 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 3 26
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 1 5 13
M  V30 10 2 6 7
M  V30 11 1 7 8
M  V30 12 1 8 12
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 13 22
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 1 15 20
M  V30 21 2 15 16
M  V30 22 1 16 17
M  V30 23 1 17 25
M  V30 24 2 17 18
M  V30 25 1 18 19
M  V30 26 1 18 23
M  V30 27 2 19 20
M  V30 28 1 20 21
M  V30 29 2 21 22
M  V30 30 1 23 24
M  V30 31 1 24 25
M  V30 32 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

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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