CAS号:580-72-3-罗汉松树脂酚 - Matairesinol-科华智慧

1. 主信息

英文名:	Matairesinol
中文名:	罗汉松树脂酚
CAS编号:	580-72-3
化学分子式：	C₂₀H₂₂O₆
化学分子量：	358.4 g/mol
SMILES：	COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O
来源：	连翘
结构类型：	木质素类
其它名称或标识：	matai-resinol matairesinol

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%	1280	点击购买	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 48 50 0 1 0 0 0 0 0999 V2000 3.9499 -2.3597 0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 -0.7059 -1.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 -2.3076 0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 4.3965 -0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2646 -0.4237 -1.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 3.9305 1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 -1.7848 0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3948 -0.6070 -0.1659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8980 -2.5865 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -2.6063 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 0.5745 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 -1.1979 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -2.0249 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.4723 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -2.4383 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -1.0861 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 2.5276 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 1.2296 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 -1.9007 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 3.3588 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 -0.5486 -1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 2.0612 1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 -0.9559 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 3.1257 1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -3.2764 1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 4.1336 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.4984 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -0.2911 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -2.2320 2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 -3.6599 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 -3.6351 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -2.7073 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 1.1721 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 0.2442 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -3.1724 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 -0.7723 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 2.7107 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 0.4135 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 0.1848 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 1.8754 2.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8678 -0.8172 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 4.6375 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 -2.8878 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -4.2239 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4369 -3.4831 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 3.3920 -2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 5.0651 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 3.7818 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 41 1 0 0 0 0 6 24 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

4.2 InChl

InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

4.3 InChlKey

MATGKVZWFZHCLI-LSDHHAIUSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O

4.5 lsomeric SMILES

COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=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 6.98853 3.76823 0 0
M  V30 2 O 6.03747 3.45921 0 0
M  V30 3 C 5.82956 2.48107 0 0
M  V30 4 C 6.5727 1.81194 0 0
M  V30 5 C 6.36479 0.833788 0 0
M  V30 6 C 5.41373 0.524771 0 0
M  V30 7 C 4.67059 1.1939 0 0
M  V30 8 C 4.8785 2.17205 0 0
M  V30 9 C 3.71953 0.884884 0 0
M  V30 10 C 3.51162 -0.0932634 0 0
M  V30 11 C 4.18075 -0.836408 0 0
M  V30 12 O 3.68075 -1.70243 0 0
M  V30 13 C 2.7026 -1.49452 0 0
M  V30 14 O 1.95946 -2.16365 0 0
M  V30 15 C 2.59808 -0.5 0 0
M  V30 16 C 1.73205 -8.88178e-16 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 4.44089e-16 -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 -3.33067e-16 -3 0 0
M  V30 25 C 0.866025 -3.5 0 0
M  V30 26 O 7.52376 2.12095 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 1 4 26
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 9
M  V30 11 1 9 10
M  V30 12 1 10 15
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 1 15 16
M  V30 19 1 16 17
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

回顶

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

回顶

6. 相关药材

中文名称	英文名称	拉丁文名称
北非雪松	Atlas Cedar	Cedrus atlantica
苦杏仁	bitter Apricot seed	Semen armeniacae amarum
了哥王根	Wikstroemiae Indicae Rasix	-
连翘	Weeping Forsythia Capsule	Fructus Forsythiae
两头尖	Radde Anemone Rhizome	Rhizoma Ahemones Daddeae
络石藤	stem of Chinese starjasmine	Caulis Trachelospermi
马尾松叶	Masson Pine Leaf Equivalent plant: Pinus armandii	Pinus massoniana
牛蒡子	achene of Great Burdock	Fructus Arctii lappae
石上柏	Selaginella Doederleinii Hieron	-
穗花罗汉松	Matai	Podocarpus spicatus

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型