CAS号:548-29-8-异落叶松脂素 - Isolariciresinol, (+)--科华智慧

1. 主信息

英文名:	Isolariciresinol, (+)-
中文名:	异落叶松脂素
CAS编号:	548-29-8
化学分子式：	C₂₀H₂₄O₆
化学分子量：	360.4 g/mol
SMILES：	COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O
来源：	-
结构类型：	-
其它名称或标识：	1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol isolariciresinol

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	1mg	HPLC≥97%	1200	点击购买	2-8℃	现货	-
科华智慧	5mg	HPLC≥97%	3040	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 50 52 0 1 0 0 0 0 0999 V2000 -0.2713 3.6448 1.7752 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 4.1696 -1.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9157 -3.0113 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 -3.4760 1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -1.0823 -2.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 -1.1911 0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 2.2593 -0.1448 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5453 2.6232 -0.3106 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1133 0.9663 0.7222 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2668 1.4670 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -0.0851 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 0.1594 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 3.4177 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 3.9128 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5159 0.3841 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -1.3138 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 -0.8418 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -0.0881 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 0.3340 1.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 -2.2950 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -2.0622 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 -0.6197 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 -0.1973 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 -0.6742 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 -3.9446 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 -2.4559 -2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 2.0901 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 2.7504 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 1.2541 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 1.6907 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 1.3479 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 3.1625 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 4.3379 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3061 4.7758 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 3.8262 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -1.5146 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -0.6614 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -0.0571 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 0.7024 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 4.3678 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 4.9850 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3324 -0.2336 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 -4.0226 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 -3.4286 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 -4.4964 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -4.6559 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7778 -1.1480 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 -3.1021 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 -2.6576 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 -2.6729 -3.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 40 1 0 0 0 0 2 14 1 0 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 43 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 24 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

4.2 InChl

InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1

4.3 InChlKey

OGFXBIXJCWAUCH-KPHUOKFYSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O

4.5 lsomeric SMILES

COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 -3 0 0
M  V30 2 O 5.19615 -2 0 0
M  V30 3 C 4.33013 -1.5 0 0
M  V30 4 C 3.4641 -2 0 0
M  V30 5 C 2.59808 -1.5 0 0
M  V30 6 C 2.59808 -0.5 0 0
M  V30 7 C 1.73205 -2.16493e-15 0 0
M  V30 8 C 1.73205 1 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 3.4641 1 0 0
M  V30 11 C 3.4641 -5.55112e-15 0 0
M  V30 12 C 4.33013 -0.5 0 0
M  V30 13 C 2.59808 2.5 0 0
M  V30 14 O 1.73205 3 0 0
M  V30 15 C 0.866025 1.5 0 0
M  V30 16 O 1.01194e-15 1 0 0
M  V30 17 C 0.866025 -0.5 0 0
M  V30 18 C 0.866025 -1.5 0 0
M  V30 19 C -2.02388e-15 -2 0 0
M  V30 20 C -0.866025 -1.5 0 0
M  V30 21 C -0.866025 -0.5 0 0
M  V30 22 C 0 0 0 0
M  V30 23 O -1.73205 -2 0 0
M  V30 24 O -1.25946e-15 -3 0 0
M  V30 25 C -0.866025 -3.5 0 0
M  V30 26 O 3.4641 -3 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 12
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 4 26
M  V30 7 2 5 6
M  V30 8 1 6 11
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 7 17
M  V30 12 1 8 9
M  V30 13 1 8 15
M  V30 14 1 9 10
M  V30 15 1 9 13
M  V30 16 1 10 11
M  V30 17 2 11 12
M  V30 18 1 13 14
M  V30 19 1 15 16
M  V30 20 1 17 22
M  V30 21 2 17 18
M  V30 22 1 18 19
M  V30 23 2 19 20
M  V30 24 1 19 24
M  V30 25 1 20 21
M  V30 26 1 20 23
M  V30 27 2 21 22
M  V30 28 1 24 25
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
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
凤眼草	Ailanthi Altissimae Fructus	-
苦参	root of Lightyellow sophora	Radix Sophorae flavescentis
雷公藤	root of common htreewingnut	radix tripterygii wilfordii
连翘	Weeping Forsythia Capsule	Fructus Forsythiae
绵头雪莲花	Lanatchead Saussurea Equivalent plant: Saussurea m	Saussurea laniceps
茜草	root of Tali Madder	Radix Rubiae
青黛	tural Indigo	Indigo turalis
洋金花	Datura Flower	Flos Daturae

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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