CAS号:69363-14-0-五味子酚 - Schisanhenol-科华智慧

1. 主信息

英文名:	Schisanhenol
中文名:	五味子酚
CAS编号:	69363-14-0
化学分子式：	C₂₃H₃₀O₆
化学分子量：	402.5 g/mol
SMILES：	CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OC
来源：	五味子华中五味子中间五味子红花五味子
结构类型：	木质素类
其它名称或标识：	schisanhenol

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%	320	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 59 61 0 1 0 0 0 0 0999 V2000 0.7875 2.1678 1.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9215 2.1863 -1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8313 0.3271 -0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 2.2763 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 0.2184 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 2.2342 -0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 -3.3644 -0.6712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7196 -3.3232 0.2673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6852 -2.1023 -1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -2.1346 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 -0.9097 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 -0.9365 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 -3.7635 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 -4.6366 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 0.0903 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 0.0838 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -0.8004 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8678 -0.8728 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 1.1529 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 1.1440 -0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 0.2598 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 1.2360 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 0.1853 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9261 1.1949 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 1.9932 2.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -0.3099 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 3.4413 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7222 -0.4117 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 3.3739 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 -4.1796 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 -3.2642 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2866 -1.8014 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -2.3890 -2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -1.8667 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -2.4144 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -4.7700 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -3.7855 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 -3.0773 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -4.6730 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 -5.5018 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -4.7404 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -1.5573 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -1.6630 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 1.8963 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 1.0706 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 2.8384 2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 1.9819 2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 -1.3836 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 0.1370 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 -0.1666 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 4.1817 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 3.8676 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 3.2063 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5433 0.0610 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7790 -0.2961 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 -1.4801 -0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 3.8116 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 3.1031 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 4.1186 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 44 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 27 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 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 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-3-ol

4.2 InChl

InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1

4.3 InChlKey

FYSHYFPJBONYCQ-QWHCGFSZSA-N

4.4 Canonical SMILES

CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OC

4.5 lsomeric SMILES

C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC)OC)OC)O)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.33947 0.895008 0 0
M  V30 2 C 0.96875 2.15106e-16 0 0
M  V30 3 C 1.65376 -0.68501 0 0
M  V30 4 C 1.65376 -1.65376 0 0
M  V30 5 C 2.5895 -1.90449 0 0
M  V30 6 C 2.84023 -2.84023 0 0
M  V30 7 C 2.15522 -3.52524 0 0
M  V30 8 C 1.21948 -3.27451 0 0
M  V30 9 C 0.96875 -2.33877 0 0
M  V30 10 C 8.60423e-16 -2.33877 0 0
M  V30 11 C -0.250731 -3.27451 0 0
M  V30 12 C -1.18647 -3.52524 0 0
M  V30 13 C -1.87148 -2.84023 0 0
M  V30 14 C -1.62075 -1.90449 0 0
M  V30 15 C -0.68501 -1.65376 0 0
M  V30 16 C -0.68501 -0.68501 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 C -0.370725 0.895008 0 0
M  V30 19 O -2.80722 -3.09096 0 0
M  V30 20 C -3.49223 -2.40595 0 0
M  V30 21 O -1.4372 -4.46098 0 0
M  V30 22 C -2.37294 -4.71171 0 0
M  V30 23 O 1.11929 -4.64453 0 0
M  V30 24 C 0.868557 -5.58027 0 0
M  V30 25 O 0.534471 -3.95952 0 0
M  V30 26 O 2.40595 -4.46098 0 0
M  V30 27 C 3.34169 -4.71171 0 0
M  V30 28 O 3.77597 -3.09096 0 0
M  V30 29 C 4.0267 -4.0267 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 17
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 9
M  V30 6 2 4 5
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 6 28
M  V30 10 1 7 8
M  V30 11 1 7 26
M  V30 12 2 8 9
M  V30 13 1 8 25
M  V30 14 1 9 10
M  V30 15 1 10 15
M  V30 16 2 10 11
M  V30 17 1 11 12
M  V30 18 1 11 23
M  V30 19 2 12 13
M  V30 20 1 12 21
M  V30 21 1 13 14
M  V30 22 1 13 19
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 19 20
M  V30 28 1 21 22
M  V30 29 1 23 24
M  V30 30 1 26 27
M  V30 31 1 28 29
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
阿里山五味子	Taiwan Magnoliavine	Schisandra arisanensis
北五味子	Schisandrae Chinensis Fructus	-
红花五味子	Redflower Magnoliavine	Schisandra rubriflora
华中五味子	Orange Magnoliavine	Schisandra sphenanthera
五味子	Chinese Magnoliavine Equivalent plant: Schisandra	Schisandra chinensis

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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