CAS号:55481-88-4-大叶茜草素 - Mollugin-科华智慧

1. 主信息

英文名:	Mollugin
中文名:	大叶茜草素
CAS编号:	55481-88-4
化学分子式：	C₁₇H₁₆O₄
化学分子量：	284.31 g/mol
SMILES：	CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
来源：	茜草海金子棕榈
结构类型：	其他酚类化合物
其它名称或标识：	3'-carbomethoxy-4'-hydroxy-6,6-dimethylnaphtho(1',2'-2,3)pyran mollugin rubimaillin

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	20mg	HPLC≥98%	128	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 37 39 0 0 0 0 0 0 0999 V2000 2.0092 -1.2985 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 2.4796 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 -0.3120 -0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 -0.2986 1.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 -2.7096 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -0.3880 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.7765 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 0.9823 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 -3.0878 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -2.1848 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 0.1974 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 1.9573 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -3.1999 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 -3.3621 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 1.5501 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6769 1.4275 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 3.3219 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 -0.1583 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 2.7873 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 3.7336 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 -0.6609 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 -4.1440 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -2.5070 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6671 -2.7105 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 -4.2838 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 -2.9464 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 -3.1093 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -4.4535 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 -2.9914 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 0.7152 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 4.1045 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 3.1043 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 4.7918 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 3.2543 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3184 0.1218 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8797 -1.6239 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 -0.7476 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 15 1 0 0 0 0 2 34 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate

4.2 InChl

InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3

4.3 InChlKey

VLGATXOTCNBWIT-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.707107 -3.70711 0 0
M  V30 2 C -6.66134e-16 -3 0 0
M  V30 3 C -0.866025 -2.5 0 0
M  V30 4 C -0.866025 -1.5 0 0
M  V30 5 C -1.11022e-16 -1 0 0
M  V30 6 C 0.866025 -1.5 0 0
M  V30 7 O 0.866025 -2.5 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 -6.66134e-16 0 0
M  V30 12 C 2.59808 0.5 0 0
M  V30 13 C 1.73205 -9.99201e-16 0 0
M  V30 14 C 0.866025 0.5 0 0
M  V30 15 C -0 -0 0 0
M  V30 16 C -0.866025 0.5 0 0
M  V30 17 O -0.866025 1.5 0 0
M  V30 18 O -1.73205 1.9984e-15 0 0
M  V30 19 C -2.59808 0.5 0 0
M  V30 20 O 0.866025 1.5 0 0
M  V30 21 C -0.92388 -3.38268 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 2 21
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 5 15
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 8 13
M  V30 12 2 8 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 11 12
M  V30 16 2 12 13
M  V30 17 1 13 14
M  V30 18 2 14 15
M  V30 19 1 14 20
M  V30 20 1 15 16
M  V30 21 2 16 17
M  V30 22 1 16 18
M  V30 23 1 18 19
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
大叶茜草	Smoothstalk Madder	Rubia schumannina
麻黄根	Ephedra Root	Radix Ephedrae
绵毛马兜铃	Wooly Dutchmanspipe	Aristolochia mollissima
茜草	root of Tali Madder	Radix Rubiae
茜草根	Indian Madder Root Equivalent plant: Rubia schuman	Rubia cordifolia
五爪龙	Cairo Morningglory	Ipomoea cairica [Syn. Ipomoea palmata ]
西黄胶粉	Powder of Tragacanth	Gummi Tragacanthae
寻骨风	Rhizoma Seu Herba Aristolochiae Mollissimae	-

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