CAS号:58546-55-7-五味子酯乙 - Schisantherin B-科华智慧

1. 主信息

英文名:	Schisantherin B
中文名:	五味子酯乙
CAS编号:	58546-55-7
化学分子式：	C₂₈H₃₄O₉
化学分子量：	514.6 g/mol
SMILES：	CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC
来源：	五味子毛叶五味子
结构类型：	木质素类
其它名称或标识：	gomisin B schisandrer B schisantherin B

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%	550	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 74 0 1 0 0 0 0 0999 V2000 1.6306 -3.6283 0.9187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 -1.7535 -1.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5285 1.0195 1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 2.2918 -0.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 2.5453 0.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 2.3262 1.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -0.1010 -0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 2.1409 0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -0.5497 -2.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -3.2909 0.3635 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6848 -3.0275 1.5119 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5354 -2.1386 -0.6746 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4663 -1.7144 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 -0.9509 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1843 -0.5366 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 -4.5487 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -4.1797 2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 0.1926 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 0.3557 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -1.0188 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -0.3537 1.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 1.4269 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 1.2230 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 0.7048 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 1.5727 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 0.0108 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 1.1342 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 -0.9535 -2.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 2.1882 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 -0.6326 -2.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 3.6695 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 2.2525 2.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 0.4047 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 3.4286 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 -1.6557 -2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 0.5589 -3.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 1.5874 -3.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 -2.9955 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -2.5851 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.8133 3.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 -1.5027 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -4.4481 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 -5.4548 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6007 -4.7379 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -3.9885 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -5.1323 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -4.2996 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -2.9112 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1767 -1.8946 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 -1.0326 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9741 3.0321 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4228 1.9971 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 3.8227 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 4.1992 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 4.0897 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 3.1639 3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 1.3933 3.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 2.1929 3.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 -0.1308 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 1.4773 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4746 0.2470 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 4.0475 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1906 3.3721 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 3.9063 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 -1.3730 -3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -2.6287 -2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3618 -1.7626 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 0.8133 -3.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 2.5812 -3.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 1.5863 -2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 1.4909 -4.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 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 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 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 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 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 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 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 51 1 0 0 0 0 29 52 1 0 0 0 0 30 35 1 0 0 0 0 30 36 2 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 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] (Z)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1

4.3 InChlKey

BKGUPIVDQHHVMV-RZGKOBFOSA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.37413 -1.16354 0 0
M  V30 2 C 7.49425 -0.799079 0 0
M  V30 3 C 7.36994 0.145154 0 0
M  V30 4 C 8.12551 0.724927 0 0
M  V30 5 C 6.49005 0.509614 0 0
M  V30 6 O 6.36574 1.45385 0 0
M  V30 7 O 5.73448 -0.0701585 0 0
M  V30 8 C 4.85459 0.294302 0 0
M  V30 9 C 4.18116 -0.379133 0 0
M  V30 10 C 4.65735 -1.20392 0 0
M  V30 11 C 4.18116 -2.02871 0 0
M  V30 12 C 3.22878 -2.02871 0 0
M  V30 13 C 2.75258 -1.20392 0 0
M  V30 14 C 3.22878 -0.379133 0 0
M  V30 15 C 2.55534 0.294302 0 0
M  V30 16 C 1.73055 -0.181889 0 0
M  V30 17 C 0.905768 0.294302 0 0
M  V30 18 C 0.905768 1.24668 0 0
M  V30 19 C 1.73055 1.72287 0 0
M  V30 20 C 2.55534 1.24668 0 0
M  V30 21 C 3.22878 1.92012 0 0
M  V30 22 C 4.18116 1.92012 0 0
M  V30 23 C 4.85459 1.24668 0 0
M  V30 24 C 5.43436 2.00226 0 0
M  V30 25 O 5.79882 1.12237 0 0
M  V30 26 C 4.54562 2.8 0 0
M  V30 27 O 5.55112e-16 1.54098 0 0
M  V30 28 C -0.559795 0.770492 0 0
M  V30 29 O 0 -0 0 0
M  V30 30 O 1.73055 -2.08665 0 0
M  V30 31 C 0.905768 -2.56284 0 0
M  V30 32 O 0.847823 -1.20392 0 0
M  V30 33 C 0.371632 -2.02871 0 0
M  V30 34 O 2.75258 -2.85349 0 0
M  V30 35 C 3.22878 -3.67828 0 0
M  V30 36 O 4.65735 -2.85349 0 0
M  V30 37 C 4.18116 -3.67828 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 1 8 23
M  V30 9 1 8 9
M  V30 10 1 9 14
M  V30 11 2 9 10
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 36
M  V30 15 1 12 13
M  V30 16 1 12 34
M  V30 17 2 13 14
M  V30 18 1 13 32
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 16 30
M  V30 24 1 17 29
M  V30 25 2 17 18
M  V30 26 1 18 19
M  V30 27 1 18 27
M  V30 28 2 19 20
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 26
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 27 28
M  V30 36 1 28 29
M  V30 37 1 30 31
M  V30 38 1 32 33
M  V30 39 1 34 35
M  V30 40 1 36 37
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
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