CAS号:58546-56-8-五味子酯甲 - Schisantherin A-科华智慧

1. 主信息

英文名:	Schisantherin A
中文名:	五味子酯甲
CAS编号:	58546-56-8
化学分子式：	C₃₀H₃₂O₉
化学分子量：	536.6 g/mol
SMILES：	CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
来源：	五味子
结构类型：	木质素类
其它名称或标识：	gomisin C gomisin-G PC 315 PC-315 PC315 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%	288	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 71 75 0 1 0 0 0 0 0999 V2000 1.9984 -3.5599 1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -1.7715 -0.7359 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 1.4532 2.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 2.2998 -0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 2.7694 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 2.4251 0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -0.3617 -1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 2.0411 -0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -0.7852 -2.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 -3.2089 0.7236 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1125 -2.7833 2.0333 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6307 -2.1710 -0.4431 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3138 -1.4151 2.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5968 -0.9946 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 -0.2651 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 -4.5108 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -3.8303 3.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 0.2314 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 0.5029 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -1.1626 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 0.0185 2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 1.5541 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 1.2404 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 1.0526 2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 1.8011 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -0.1522 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 1.0519 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -1.0844 -1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 2.5429 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 -0.7279 -2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 3.7021 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 2.4831 2.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 -0.0010 -2.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 3.2823 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 0.4229 -2.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -1.5584 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 0.7579 -2.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 -1.2235 -1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9677 -0.0654 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -2.7422 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -2.7239 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3928 -1.2564 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 -1.3957 3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 -4.3870 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -4.8198 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 -5.3594 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 -3.9152 3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 -3.5443 4.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -4.8195 2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 -4.3679 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 -2.1024 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -0.5655 3.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 3.4576 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 2.3220 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 3.9608 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 4.2241 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5854 4.0373 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 2.4013 2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 1.6944 2.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 3.4514 2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 -0.2230 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 -0.5839 -3.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0428 1.0689 -2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 3.6872 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 3.1664 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 3.9943 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 1.0739 -3.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 -2.4715 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 1.6606 -3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3997 -1.8655 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0132 0.1956 -2.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 22 1 0 0 0 0 4 31 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 6 23 1 0 0 0 0 6 32 1 0 0 0 0 7 26 1 0 0 0 0 7 33 1 0 0 0 0 8 27 1 0 0 0 0 8 34 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 22 2 0 0 0 0 20 26 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 37 1 0 0 0 0 35 67 1 0 0 0 0 36 38 2 0 0 0 0 36 68 1 0 0 0 0 37 39 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(8S,9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate

4.2 InChl

InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1

4.3 InChlKey

UFCGDBKFOKKVAC-DSASHONVSA-N

4.4 Canonical SMILES

CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3

4.5 lsomeric SMILES

C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -4.56077 -1.26322 0 0
M  V30 2 C -4.19509 -0.380397 0 0
M  V30 3 C -3.23954 -0.380397 0 0
M  V30 4 C -2.56386 0.295283 0 0
M  V30 5 C -1.73632 -0.182495 0 0
M  V30 6 C -0.908787 0.295283 0 0
M  V30 7 C -0.908787 1.25084 0 0
M  V30 8 C -1.73632 1.72862 0 0
M  V30 9 C -2.56386 1.25084 0 0
M  V30 10 C -3.23954 1.92652 0 0
M  V30 11 C -2.76176 2.75405 0 0
M  V30 12 C -3.23954 3.58159 0 0
M  V30 13 C -4.19509 3.58159 0 0
M  V30 14 C -4.67287 2.75405 0 0
M  V30 15 C -4.19509 1.92652 0 0
M  V30 16 C -4.87077 1.25084 0 0
M  V30 17 C -4.87077 0.295283 0 0
M  V30 18 C -5.81815 0.420008 0 0
M  V30 19 O -5.45248 -0.46281 0 0
M  V30 20 O -5.75359 1.61651 0 0
M  V30 21 C -5.87832 2.56389 0 0
M  V30 22 O -5.12022 3.1456 0 0
M  V30 23 C -6.76113 2.92957 0 0
M  V30 24 C -7.51923 2.34786 0 0
M  V30 25 C -8.40205 2.71354 0 0
M  V30 26 C -8.52677 3.66092 0 0
M  V30 27 C -7.76868 4.24263 0 0
M  V30 28 C -6.88586 3.87695 0 0
M  V30 29 O -4.67287 4.40912 0 0
M  V30 30 C -4.19509 5.23666 0 0
M  V30 31 O -2.76176 4.40912 0 0
M  V30 32 C -3.23954 5.23666 0 0
M  V30 33 O -0.850649 2.75405 0 0
M  V30 34 C -0.372871 3.58159 0 0
M  V30 35 O -1.73632 3.63973 0 0
M  V30 36 C -0.908787 4.11751 0 0
M  V30 37 O -6.36528e-16 1.54612 0 0
M  V30 38 C 0.561661 0.773061 0 0
M  V30 39 O 0 0 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 1 6 39
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 37
M  V30 12 2 8 9
M  V30 13 1 8 35
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 33
M  V30 19 2 12 13
M  V30 20 1 12 31
M  V30 21 1 13 14
M  V30 22 1 13 29
M  V30 23 2 14 15
M  V30 24 1 15 16
M  V30 25 1 16 17
M  V30 26 1 16 20
M  V30 27 1 17 18
M  V30 28 1 17 19
M  V30 29 1 20 21
M  V30 30 2 21 22
M  V30 31 1 21 23
M  V30 32 1 23 28
M  V30 33 2 23 24
M  V30 34 1 24 25
M  V30 35 2 25 26
M  V30 36 1 26 27
M  V30 37 2 27 28
M  V30 38 1 29 30
M  V30 39 1 31 32
M  V30 40 1 33 34
M  V30 41 1 35 36
M  V30 42 1 37 38
M  V30 43 1 38 39
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
北五味	fruit of Chinese Nmagnoliavine	Fructus Schiandrae
北五味子	Schisandrae Chinensis Fructus	-
长春花	Madagascar Periwinkle	Catharanthus roseus
长梗南五味子	Longpeduncle Kadsura	Kadsura peltigera [Syn. Kadsura longipedunculata ]
华中五味子	Orange Magnoliavine	Schisandra sphenanthera
内南五味子	Fengqing Kadsura	Kadsura interior
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