CAS号:171485-39-5-肉豆蔻木脂素 - Myrislignan-科华智慧

1. 主信息

英文名:	Myrislignan
中文名:	肉豆蔻木脂素
CAS编号:	171485-39-5
化学分子式：	C₂₁H₂₆O₆
化学分子量：	374.4 g/mol
SMILES：	CC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC
来源：	-
结构类型：	其他苯丙素类
其它名称或标识：	2-(4-allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propan-1-ol myrislignan

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%	800	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 53 54 0 1 0 0 0 0 0999 V2000 2.1075 -1.7634 -0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9707 1.1935 0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -2.3704 1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 -1.1121 -2.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 2.8645 1.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 3.8046 -0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7245 -0.8758 0.6075 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9785 0.5014 -0.0342 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7557 1.3834 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -1.5428 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 -1.7415 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 1.7247 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 1.8552 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -2.0474 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 -1.4133 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0467 -1.6973 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 -2.0253 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -1.3911 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 2.5380 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 2.6681 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 3.0097 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5366 -1.6732 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 -0.3258 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -2.6696 3.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -0.7876 -3.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 1.9899 2.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 -0.0962 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 -0.7192 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 0.3386 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -0.9641 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7526 -2.5401 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 -1.6832 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 1.3744 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 1.6014 -2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 2.1170 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 -2.2511 1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 -1.1410 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 3.0280 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 -1.9516 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -2.4505 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8744 0.5048 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -2.9034 3.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 -3.5600 2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -1.8029 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 -1.6355 -4.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 0.1206 -3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -0.5727 -4.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 4.0310 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 2.3389 3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 0.9669 2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6782 2.0127 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 0.8988 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2026 -0.8889 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 25 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 20 2 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

4-[(1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol

4.2 InChl

InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20-/m0/s1

4.3 InChlKey

ULZFTGWWPHYLGI-RBZFPXEDSA-N

4.4 Canonical SMILES

CC(C(C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC

4.5 lsomeric SMILES

C[C@@H]([C@@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.59808 1.5 0 0
M  V30 2 C -2.59808 0.5 0 0
M  V30 3 C -3.4641 2.94209e-15 0 0
M  V30 4 C -4.33013 0.5 0 0
M  V30 5 C -5.19615 3.13638e-15 0 0
M  V30 6 C -6.06218 0.5 0 0
M  V30 7 C -6.06218 1.5 0 0
M  V30 8 C -5.19615 2 0 0
M  V30 9 C -4.33013 1.5 0 0
M  V30 10 O -6.9282 2 0 0
M  V30 11 O -6.9282 3.33067e-15 0 0
M  V30 12 C -7.79423 0.5 0 0
M  V30 13 O -3.4641 -1 0 0
M  V30 14 O -1.73205 1.97065e-15 0 0
M  V30 15 C -0.866025 0.5 0 0
M  V30 16 C -0.866025 1.5 0 0
M  V30 17 C 1.69401e-15 2 0 0
M  V30 18 C 0.866025 1.5 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 C 0 -0 0 0
M  V30 21 O -6.24963e-16 -1 0 0
M  V30 22 C 0.866025 -1.5 0 0
M  V30 23 C 1.73205 2 0 0
M  V30 24 C 2.59808 1.5 0 0
M  V30 25 C 3.4641 2 0 0
M  V30 26 O -1.73205 2 0 0
M  V30 27 C -1.73205 3 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 2 14
M  V30 4 1 3 4
M  V30 5 1 3 13
M  V30 6 1 4 9
M  V30 7 2 4 5
M  V30 8 1 5 6
M  V30 9 2 6 7
M  V30 10 1 6 11
M  V30 11 1 7 8
M  V30 12 1 7 10
M  V30 13 2 8 9
M  V30 14 1 11 12
M  V30 15 1 14 15
M  V30 16 1 15 20
M  V30 17 2 15 16
M  V30 18 1 16 17
M  V30 19 1 16 26
M  V30 20 2 17 18
M  V30 21 1 18 19
M  V30 22 1 18 23
M  V30 23 2 19 20
M  V30 24 1 20 21
M  V30 25 1 21 22
M  V30 26 1 23 24
M  V30 27 2 24 25
M  V30 28 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