CAS号:2034-69-7-西瑞香素 - Daphnoretin-科华智慧

1. 主信息

英文名:	Daphnoretin
中文名:	西瑞香素
CAS编号:	2034-69-7
化学分子式：	C₁₉H₁₂O₇
化学分子量：	352.3 g/mol
SMILES：	COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O
来源：	狼毒大戟红花土圞儿了哥王
结构类型：	香豆素类
其它名称或标识：	7-hydroxy-6-methoxy-3,7'-dicoumaryl ether coumarin, 7-hydroxy-6-methoxy-3,7'-oxydi- daphnoretin

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%	512	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 38 41 0 0 0 0 0 0 0999 V2000 0.7673 -2.3967 0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 -1.8881 -1.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 1.0751 -1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7689 2.2520 1.3259 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9131 1.1602 -0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 -3.3477 -1.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 2.7378 -2.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 -0.3017 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -0.8350 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 -0.8502 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 -1.8512 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 0.7424 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 -1.5531 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 0.1689 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 0.1856 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0896 -0.3557 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 1.2338 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7269 0.6855 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 -0.6654 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 -2.4318 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6892 -1.5864 1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7892 -0.7264 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 1.0840 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 1.9237 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 1.9604 -1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 3.5799 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -0.4302 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 1.1777 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 -0.7923 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 -0.6316 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 -0.7662 2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -2.2800 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 1.0738 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 2.6099 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1571 0.6633 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 3.7746 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 3.7413 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0163 4.2768 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 26 1 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 6 20 2 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 19 30 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 31 1 0 0 0 0 23 24 2 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one

4.2 InChl

InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3

4.3 InChlKey

JRHMMVBOTXEHGJ-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 7.79423 2.5 0 0
M  V30 2 O 6.9282 3 0 0
M  V30 3 C 6.06218 2.5 0 0
M  V30 4 C 6.06218 1.5 0 0
M  V30 5 C 5.19615 1 0 0
M  V30 6 C 4.33013 1.5 0 0
M  V30 7 C 4.33013 2.5 0 0
M  V30 8 C 5.19615 3 0 0
M  V30 9 C 3.4641 3 0 0
M  V30 10 C 2.59808 2.5 0 0
M  V30 11 C 2.59808 1.5 0 0
M  V30 12 O 1.73205 1 0 0
M  V30 13 O 3.4641 1 0 0
M  V30 14 O 1.73205 3 0 0
M  V30 15 C 0.866025 2.5 0 0
M  V30 16 C 0.866025 1.5 0 0
M  V30 17 C 3.27516e-15 1 0 0
M  V30 18 C -0.866025 1.5 0 0
M  V30 19 C -0.866025 2.5 0 0
M  V30 20 C 4.88498e-15 3 0 0
M  V30 21 C -1.73205 1 0 0
M  V30 22 C -1.73205 6.32827e-15 0 0
M  V30 23 C -0.866025 -0.5 0 0
M  V30 24 O -0.866025 -1.5 0 0
M  V30 25 O -0 -0 0 0
M  V30 26 O 6.9282 1 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 13
M  V30 9 1 6 7
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 10 11
M  V30 14 1 10 14
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 1 14 15
M  V30 18 1 15 20
M  V30 19 2 15 16
M  V30 20 1 16 17
M  V30 21 1 17 25
M  V30 22 2 17 18
M  V30 23 1 18 19
M  V30 24 1 18 21
M  V30 25 2 19 20
M  V30 26 2 21 22
M  V30 27 1 22 23
M  V30 28 2 23 24
M  V30 29 1 23 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
贯众	root of Chinese Angelica	Rhizoma Dryopteris crassirhizomae
了哥王根	Wikstroemiae Indicae Rasix	-
瑞香花	Winter Daphne Flower	Daphne odora
粟米	Foxtail Millet	Setaria italica

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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