CAS号:13060-14-5-丁香树脂二甲醚；鹅掌楸树脂酚B二甲醚

1. 主信息

英文名:	Yangambin
中文名:	丁香树脂二甲醚；鹅掌楸树脂酚B二甲醚
CAS编号:	13060-14-5
化学分子式：	C₂₄H₃₀O₈
化学分子量：	446.5 g/mol
SMILES：	COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC
来源：	-
结构类型：	简单苯丙素类
其它名称或标识：	(1S-(1alpha,3aalpha,4alpha,6aalpha))-isomer of epiyangambin epi-yangambin epiyangambin yangambin

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%	1760	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 62 65 0 1 0 0 0 0 0999 V2000 -1.0367 0.8062 1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 0.7969 -1.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2945 -2.2458 1.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0192 1.9750 0.9507 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0924 1.9319 -0.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 -2.2279 -1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0575 -0.4323 0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 -0.3935 -0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 -0.4042 -0.3592 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6020 -0.3963 0.4584 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5052 0.6876 0.3122 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4391 0.6940 -0.2239 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1116 -0.0360 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -0.0543 -1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 0.3889 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 0.4043 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8719 1.3042 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.7899 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 -0.8032 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8023 1.3303 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 -1.0793 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 1.0629 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2389 1.0281 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 -1.0573 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 -0.1637 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 -0.1309 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 -3.3703 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 1.8500 2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 3.1246 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -3.3418 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6801 -0.4996 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7691 0.0412 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 -1.3846 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 -1.3737 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 1.6624 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 1.6725 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 0.4811 2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 -0.9290 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 0.4521 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 -0.9504 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 2.2137 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -1.5142 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 -1.5189 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 2.2633 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -3.6292 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7626 -4.2195 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0595 -3.1665 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9841 2.6419 2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 1.9674 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7479 0.8817 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 3.7248 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3396 3.7260 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 2.9109 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7235 -4.1953 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 -3.1231 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 -3.6018 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9784 -0.7999 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4751 -1.2495 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1381 0.4626 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4239 -0.4437 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7144 1.1292 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8113 -0.2408 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 25 1 0 0 0 0 7 31 1 0 0 0 0 8 26 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 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 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 18 24 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 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 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(3S,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

4.2 InChl

InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1

4.3 InChlKey

HRLFUIXSXUASEX-RZTYQLBFSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC

4.5 lsomeric SMILES

COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.88954 -1.16024 0 0
M  V30 2 O -4.19855 -0.209185 0 0
M  V30 3 C -3.52942 0.53396 0 0
M  V30 4 C -2.55128 0.326048 0 0
M  V30 5 C -1.88215 1.06919 0 0
M  V30 6 C -2.19116 2.02025 0 0
M  V30 7 C -3.16931 2.22816 0 0
M  V30 8 C -3.83844 1.48502 0 0
M  V30 9 O -4.81659 1.69293 0 0
M  V30 10 C -5.48572 0.949783 0 0
M  V30 11 O -3.47833 3.17922 0 0
M  V30 12 C -4.45647 3.38713 0 0
M  V30 13 C -0.903998 0.861281 0 0
M  V30 14 C -0.497261 -0.0522642 0 0
M  V30 15 C -0.705173 -1.03041 0 0
M  V30 16 O 0.160853 -1.53041 0 0
M  V30 17 C 0.903998 -0.861281 0 0
M  V30 18 C 0.497261 0.0522642 0 0
M  V30 19 C 0.705173 1.03041 0 0
M  V30 20 O -0.160853 1.53041 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C -1.73205 -5.55112e-16 0 0
M  V30 23 C -1.73205 1 0 0
M  V30 24 C -0.866025 1.5 0 0
M  V30 25 C -3.33067e-16 1 0 0
M  V30 26 C 0 -0 0 0
M  V30 27 O 0.866025 1.5 0 0
M  V30 28 C 1.73205 1 0 0
M  V30 29 O -0.866025 2.5 0 0
M  V30 30 C -1.11022e-15 3 0 0
M  V30 31 O -2.59808 1.5 0 0
M  V30 32 C -3.34122 0.830869 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 13
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 11
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 11 12
M  V30 14 1 13 20
M  V30 15 1 13 14
M  V30 16 1 14 18
M  V30 17 1 14 15
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 18
M  V30 21 1 17 21
M  V30 22 1 18 19
M  V30 23 1 19 20
M  V30 24 1 21 26
M  V30 25 2 21 22
M  V30 26 1 22 23
M  V30 27 2 23 24
M  V30 28 1 23 31
M  V30 29 1 24 25
M  V30 30 1 24 29
M  V30 31 2 25 26
M  V30 32 1 25 27
M  V30 33 1 27 28
M  V30 34 1 29 30
M  V30 35 1 31 32
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
杜仲	Eucommia bark	Cortex Eucommiae
牛尾蒿	Herba Artemisiae subdigitatae	-
肉苁蓉	Desertliving Cistanche	Herba Cistanches
石上柏	Selaginella Doederleinii Hieron	-
辛夷	Magnoliae Flos	-

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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