CAS号:95041-90-0-毛兰素 - Erianin-科华智慧

1. 主信息

英文名:	Erianin
中文名:	毛兰素
CAS编号:	95041-90-0
化学分子式：	C₁₈H₂₂O₅
化学分子量：	318.4 g/mol
SMILES：	COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)OC)OC)O
来源：	铁皮石斛鼓槌石斛
结构类型：	二苯乙烯类
其它名称或标识：	2-methoxy-5-(2-(3,4,5-trimethoxyphenyl)-ethyl)-phenol 2-methoxy-5-(2-(3,4,5-trimethoxyphenyl)ethyl)phenol 3-hydro-4,3',4',5'-quamythloxy-stilbene dihydrocombretastatin A-4(1c) Eri cpd

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%	450	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 45 46 0 0 0 0 0 0 0999 V2000 1.4204 -2.0614 1.3819 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 0.9684 -1.0626 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -1.5860 -0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 -1.7280 -0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 0.2591 1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 2.6325 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 2.7984 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 1.5041 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 1.6035 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 1.7605 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8079 0.2322 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 -0.8104 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 0.7180 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 1.4832 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -0.5676 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 0.6059 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 0.3651 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -0.5119 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 -0.6323 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -2.9135 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 0.8290 -2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -2.2473 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 -2.7014 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 2.4687 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 3.5725 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 3.0454 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 3.6716 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 2.7608 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 0.0388 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 2.2563 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 0.6896 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 -1.2459 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 -3.0331 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 -2.5114 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -3.8948 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 1.5327 -2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 -0.1961 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 1.0549 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4055 -0.5743 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -3.1556 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -1.5978 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 -2.5414 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 -3.1557 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -2.2905 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 -3.5025 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol

4.2 InChl

InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3

4.3 InChlKey

UXDFUVFNIAJEGM-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)OC)OC)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -5.19615 4 0 0
M  V30 2 O -5.19615 3 0 0
M  V30 3 C -4.33013 2.5 0 0
M  V30 4 C -3.4641 3 0 0
M  V30 5 C -2.59808 2.5 0 0
M  V30 6 C -2.59808 1.5 0 0
M  V30 7 C -3.4641 1 0 0
M  V30 8 C -4.33013 1.5 0 0
M  V30 9 C -1.73205 1 0 0
M  V30 10 C -0.866025 1.5 0 0
M  V30 11 C 2.4037e-16 1 0 0
M  V30 12 C 0.866025 1.5 0 0
M  V30 13 C 1.73205 1 0 0
M  V30 14 C 1.73205 4.71845e-16 0 0
M  V30 15 C 0.866025 -0.5 0 0
M  V30 16 C 0 -0 0 0
M  V30 17 O 0.866025 -1.5 0 0
M  V30 18 C 1.73205 -2 0 0
M  V30 19 O 2.59808 -0.5 0 0
M  V30 20 C 3.4641 -1.66533e-16 0 0
M  V30 21 O 2.59808 1.5 0 0
M  V30 22 C 3.4641 1 0 0
M  V30 23 O -3.4641 4 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 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 23
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 16
M  V30 14 2 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 21
M  V30 18 1 14 15
M  V30 19 1 14 19
M  V30 20 2 15 16
M  V30 21 1 15 17
M  V30 22 1 17 18
M  V30 23 1 19 20
M  V30 24 1 21 22
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
石斛	Dendrobium	Herba Dendrobii

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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