CAS号:66056-22-2-当归酰基戈米辛H - Angeloylgomisin H-科华智慧

1. 主信息

英文名:	Angeloylgomisin H
中文名:	当归酰基戈米辛H
CAS编号:	66056-22-2
化学分子式：	C₂₈H₃₆O₈
化学分子量：	500.6 g/mol
SMILES：	CC=C(C)C(=O)OC1=C2C(=CC(=C1OC)OC)CC(C(CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C
来源：	五味子滇藏五味子
结构类型：	木质素类
其它名称或标识：	-

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	10mg	HPLC≥98%	1600	点击购买	2-8℃，氮气保存	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 72 74 0 1 0 0 0 0 0999 V2000 -1.3363 3.8440 -2.6511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 -1.3379 2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -1.6288 0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7241 -1.4110 -0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 1.8114 1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 -2.3421 1.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.8282 0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 -1.0249 -2.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 3.1434 -1.3964 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4603 3.7659 -0.4013 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1954 1.6622 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 2.9964 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 0.5952 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 1.9329 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 3.3496 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 5.2420 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 0.1120 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 0.5902 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 0.0572 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 2.3215 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -0.8799 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 -0.3243 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -0.9234 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 1.3998 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 -1.3901 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 0.0753 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -0.6488 3.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -1.8657 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 -0.7390 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1738 2.2706 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -3.7031 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -1.5213 1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -3.3124 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 -3.8847 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -3.9768 -2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 -3.4274 -2.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 3.7881 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 1.5390 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 1.4367 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 2.5779 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 3.6857 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 4.4138 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 2.9265 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 2.9011 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 5.3431 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 5.8281 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 5.6922 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 3.5426 -3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 0.4108 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 3.3590 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 -0.7855 3.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 0.4186 3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 -1.0702 4.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7326 -1.2470 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8621 0.3014 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 -0.7777 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 2.5541 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 3.1480 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 1.4765 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -4.3323 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 -3.9695 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 -3.8865 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 -2.2118 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -2.0990 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6069 -0.8187 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 -3.9301 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2919 -4.8979 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 -3.2636 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 -5.0265 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 -3.2927 -3.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -2.4818 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -4.1434 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 48 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 24 1 0 0 0 0 5 30 1 0 0 0 0 6 25 1 0 0 0 0 6 31 1 0 0 0 0 7 26 1 0 0 0 0 7 32 1 0 0 0 0 8 28 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 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 33 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(9S,10S)-10-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate

4.2 InChl

InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28-/m0/s1

4.3 InChlKey

ZSAUXCVJDYCLRS-XSIRQHFTSA-N

4.4 Canonical SMILES

CC=C(C)C(=O)OC1=C2C(=CC(=C1OC)OC)CC(C(CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C

4.5 lsomeric SMILES

C/C=C(/C)\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@@](CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.33941 5.35228 0 0
M  V30 2 C -2.69965 4.71251 0 0
M  V30 3 C -1.82572 4.94668 0 0
M  V30 4 C -1.59155 5.82062 0 0
M  V30 5 C -1.18595 4.30692 0 0
M  V30 6 O -0.312019 4.54109 0 0
M  V30 7 O -1.42012 3.43299 0 0
M  V30 8 C 1.13893 0.873933 0 0
M  V30 9 C 0.904762 -0 0 0
M  V30 10 C 1.54453 -0.639763 0 0
M  V30 11 C 2.41846 -0.405594 0 0
M  V30 12 C 2.65263 0.468339 0 0
M  V30 13 C 2.01286 1.1081 0 0
M  V30 14 O 2.24703 1.98204 0 0
M  V30 15 C 3.12097 2.21621 0 0
M  V30 16 O 3.52656 0.702509 0 0
M  V30 17 C 4.16632 0.0627456 0 0
M  V30 18 C 1.54453 -1.54453 0 0
M  V30 19 C 0.904762 -2.18429 0 0
M  V30 20 C 1.00449e-15 -2.18429 0 0
M  V30 21 C -0.639763 -1.54453 0 0
M  V30 22 C -0.639763 -0.639763 0 0
M  V30 23 C -1.5137 -0.405594 0 0
M  V30 24 C -1.74787 0.468339 0 0
M  V30 25 C -1.1081 1.1081 0 0
M  V30 26 C -0.23417 0.873933 0 0
M  V30 27 C 0 -0 0 0
M  V30 28 O 1.04536 2.15346 0 0
M  V30 29 C 0.811187 3.02739 0 0
M  V30 30 O -1.34227 1.98204 0 0
M  V30 31 C -2.21621 2.21621 0 0
M  V30 32 O -2.6218 0.702509 0 0
M  V30 33 C -3.26156 0.0627456 0 0
M  V30 34 C 0.118095 -3.08131 0 0
M  V30 35 O -0.717796 -2.73507 0 0
M  V30 36 C 1.251 -3.02018 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 13
M  V30 9 2 8 9
M  V30 10 1 9 27
M  V30 11 1 9 10
M  V30 12 2 10 11
M  V30 13 1 10 18
M  V30 14 1 11 12
M  V30 15 2 12 13
M  V30 16 1 12 16
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 16 17
M  V30 20 1 18 19
M  V30 21 1 19 20
M  V30 22 1 19 36
M  V30 23 1 20 21
M  V30 24 1 20 34
M  V30 25 1 20 35
M  V30 26 1 21 22
M  V30 27 1 22 27
M  V30 28 2 22 23
M  V30 29 1 23 24
M  V30 30 2 24 25
M  V30 31 1 24 32
M  V30 32 1 25 26
M  V30 33 1 25 30
M  V30 34 2 26 27
M  V30 35 1 26 28
M  V30 36 1 28 29
M  V30 37 1 30 31
M  V30 38 1 32 33
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