CAS号:66069-55-4-巴豆酰戈米辛H - Tigloylgomisin H-科华智慧

1. 主信息

英文名:	Tigloylgomisin H
中文名:	巴豆酰戈米辛H
CAS编号:	66069-55-4
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
结构类型：	木质素类
其它名称或标识：	tigloylgomisin H

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	5mg	HPLC≥98%	1152	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 72 74 0 1 0 0 0 0 0999 V2000 -0.7494 3.8913 -2.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -1.0616 2.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 -1.7651 0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8151 -0.6750 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 1.2341 1.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 -1.7087 1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 -1.3257 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 -1.3353 -2.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 3.2894 -1.5292 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1596 3.8043 -0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9087 1.7632 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 3.0898 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 0.8311 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 1.8759 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 3.7320 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 5.3236 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 0.2929 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 0.5755 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 0.4801 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 2.0741 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 -0.5620 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -0.4903 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 -0.3678 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 1.0055 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 -0.8869 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 -0.2783 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 -0.2878 3.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -2.0840 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7666 0.1825 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5237 1.5179 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 -2.9183 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 -2.0001 1.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -3.4901 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 -4.0385 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -4.1398 -2.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 -5.5478 -2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 3.6558 -1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 1.5634 -2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1281 1.4711 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 3.7681 1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 2.8353 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 4.8226 -1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 3.3770 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 3.3684 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 5.5924 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 5.8883 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 5.6645 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 4.8284 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 0.8770 -1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 3.0779 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -0.7669 4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 0.7284 3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8516 -0.2515 3.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6866 1.1993 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7677 -0.2004 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6218 0.1906 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5635 1.6677 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4813 0.6800 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 2.4323 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0285 -2.7968 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 -3.2407 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 -3.7007 2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 -1.3165 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -2.4280 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -2.8126 1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 -3.2981 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 -4.2838 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -4.9347 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -3.6293 -3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -6.1133 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 -6.0813 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4179 -5.5508 -3.8236 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] (E)-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-QEEHVONISA-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