CAS号:14965-20-9-猫眼草酚D - chrysoplenol D-科华智慧

1. 主信息

英文名:	chrysoplenol D
中文名:	猫眼草酚D
CAS编号:	14965-20-9
化学分子式：	C₁₈H₁₆O₈
化学分子量：	360.3 g/mol
SMILES：	COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC
来源：	青蒿
结构类型：	黄酮醇类/二氢黄酮醇类
其它名称或标识：	3',4',5-trihydroxy-3,6,7-trimethoxyflavone chrysosplenol D

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%	1536	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 42 44 0 0 0 0 0 0 0999 V2000 0.2101 0.8454 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -2.5282 0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2424 -0.0230 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2055 2.5277 -0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 -2.1618 0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -2.9864 0.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 0.7122 -2.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4790 1.4030 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 -0.7073 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 0.5797 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -0.2146 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 -1.5006 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -1.8351 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 -0.9182 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 0.2087 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 1.6662 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 0.1701 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 1.4598 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 0.2630 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 0.5553 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 0.6635 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4504 0.9558 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 1.0099 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 -3.0665 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8276 -0.2582 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 3.1793 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5924 2.6714 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7568 0.0053 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 0.5185 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 1.2245 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -2.8336 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -2.3391 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -3.4795 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 -3.8888 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6679 0.5997 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9035 -0.3976 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 -1.1635 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 2.4854 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3142 4.0023 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 3.5896 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 1.3140 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9377 1.0693 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 13 2 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one

4.2 InChl

InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3

4.3 InChlKey

BYWLLSQTJBXAPV-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.06218 -1.5 0 0
M  V30 2 O 5.19615 -1 0 0
M  V30 3 C 4.33013 -1.5 0 0
M  V30 4 C 4.33013 -2.5 0 0
M  V30 5 C 3.4641 -3 0 0
M  V30 6 C 2.59808 -2.5 0 0
M  V30 7 C 2.59808 -1.5 0 0
M  V30 8 C 3.4641 -1 0 0
M  V30 9 O 1.73205 -1 0 0
M  V30 10 C 0.866025 -1.5 0 0
M  V30 11 C 0.866025 -2.5 0 0
M  V30 12 C 1.73205 -3 0 0
M  V30 13 O 1.73205 -4 0 0
M  V30 14 O 6.66134e-16 -3 0 0
M  V30 15 C 2.22045e-16 -4 0 0
M  V30 16 C 6.10623e-16 -1 0 0
M  V30 17 C -0.866025 -1.5 0 0
M  V30 18 C -1.73205 -1 0 0
M  V30 19 C -1.73205 -8.88178e-16 0 0
M  V30 20 C -0.866025 0.5 0 0
M  V30 21 C -0 -0 0 0
M  V30 22 O -2.59808 0.5 0 0
M  V30 23 O -2.59808 -1.5 0 0
M  V30 24 O 3.4641 -4 0 0
M  V30 25 O 5.19615 -3 0 0
M  V30 26 C 5.19615 -4 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 25
M  V30 7 2 5 6
M  V30 8 1 5 24
M  V30 9 1 6 12
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 9
M  V30 13 1 9 10
M  V30 14 2 10 11
M  V30 15 1 10 16
M  V30 16 1 11 12
M  V30 17 1 11 14
M  V30 18 2 12 13
M  V30 19 1 14 15
M  V30 20 1 16 21
M  V30 21 2 16 17
M  V30 22 1 17 18
M  V30 23 2 18 19
M  V30 24 1 18 23
M  V30 25 1 19 20
M  V30 26 1 19 22
M  V30 27 2 20 21
M  V30 28 1 25 26
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
单叶蔓荆	Simpleleaf Shrub Chastetree	Vitex rotundifolia [Syn. Vitex trifollia var. simp
旱芹	Wildcelery	Apium graveolens
黄花蒿	Sweet Wormwood Equivalent plant: Artemisia apiacea	Artemisia annua
决明子	Cassia Seed	Semen Cassiae;Semen Sene
芦根	Reed rhizome	Rhizoma Phragmitis
马尾莲	root and rhizome of Manyleaf Meadowrue	Radix et Rhizoma Thalictri
蔓荆子	Shrub Chastetree Fruit	Fructus Viticis
牛尾蒿	Herba Artemisiae subdigitatae	-
青蒿	Sweet Wormwood Herb	Herba Artemisiae Annuae

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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