CAS号:18085-97-7-棕矢车菊素 - Jaceosidin-科华智慧

1. 主信息

英文名:	Jaceosidin
中文名:	棕矢车菊素
CAS编号:	18085-97-7
化学分子式：	C₁₇H₁₄O₇
化学分子量：	330.29 g/mol
SMILES：	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
来源：	艾板栗奇蒿灰苞蒿沙生蜡菊
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	jaceosidin

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%	921	点击购买	2-8℃,避光	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 38 40 0 0 0 0 0 0 0999 V2000 -0.0840 0.4880 0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 0.6334 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 -1.7812 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 2.9570 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -3.0493 -0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 1.8174 -0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3644 -0.2356 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -0.6998 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 0.4735 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -0.7178 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 -0.5882 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -0.6547 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 -1.9817 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -1.9124 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 1.7021 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 0.5757 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 1.7516 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 0.5647 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 -1.6179 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 0.6871 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3813 -1.4956 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 -0.3430 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 0.5383 1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0226 2.8884 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 -2.8521 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 2.6193 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 1.3756 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 -2.5216 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 -2.3034 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6095 -2.5681 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 2.8147 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9574 -0.4340 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2055 0.6344 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 1.3424 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7207 -1.0418 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5222 3.7123 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 2.5741 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 3.2401 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 13 2 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one

4.2 InChl

InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3

4.3 InChlKey

GLAAQZFBFGEBPS-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.19615 5 0 0
M  V30 2 O 4.33013 4.5 0 0
M  V30 3 C 4.33013 3.5 0 0
M  V30 4 C 5.19615 3 0 0
M  V30 5 C 5.19615 2 0 0
M  V30 6 C 4.33013 1.5 0 0
M  V30 7 C 3.4641 2 0 0
M  V30 8 C 3.4641 3 0 0
M  V30 9 C 2.59808 1.5 0 0
M  V30 10 C 2.59808 0.5 0 0
M  V30 11 C 1.73205 -2.10942e-15 0 0
M  V30 12 O 1.73205 -1 0 0
M  V30 13 C 0.866025 0.5 0 0
M  V30 14 C 0.866025 1.5 0 0
M  V30 15 O 1.73205 2 0 0
M  V30 16 C 5.44009e-15 2 0 0
M  V30 17 C -0.866025 1.5 0 0
M  V30 18 C -0.866025 0.5 0 0
M  V30 19 C 0 -0 0 0
M  V30 20 O -4.4964e-15 -1 0 0
M  V30 21 O -1.73205 3.88578e-15 0 0
M  V30 22 C -2.59808 0.5 0 0
M  V30 23 O -1.73205 2 0 0
M  V30 24 O 6.06218 3.5 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 24
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 15
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 2 11 12
M  V30 15 1 11 13
M  V30 16 1 13 19
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 1 14 16
M  V30 20 2 16 17
M  V30 21 1 17 18
M  V30 22 1 17 23
M  V30 23 2 18 19
M  V30 24 1 18 21
M  V30 25 1 19 20
M  V30 26 1 21 22
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
洪连	all-grass of Shorttube Lagotis	Herba Lagotidis
天山雪莲	Saussureae Involucratae Herba	-
雪莲	Snow Lotus	Saussurea involucrata

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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