CAS号:478-01-3-川陈皮素 - Nobiletin-科华智慧

1. 主信息

英文名:	Nobiletin
中文名:	川陈皮素
CAS编号:	478-01-3
化学分子式：	C₂₁H₂₂O₈
化学分子量：	402.4 g/mol
SMILES：	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
来源：	酸橙柑橘常山胡柚大叶冬青辽藁本
结构类型：	黄酮类/二氢黄酮类
其它名称或标识：	hexamethoxyflavone nobiletin

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%	80	点击购买	-20℃	现货	-
科华智慧	500mg	HPLC≥98%	2128	点击购买	-20℃	现货	-
科华智慧	1g	≥95%(HPLC)	704	点击购买	-20℃	现货	-
科华智慧	5g	≥95%(HPLC)	2464	点击购买	-20℃	现货	-
科华智慧	5mg	HPLC≥98%	30	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 51 53 0 0 0 0 0 0 0999 V2000 0.2012 0.2606 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 -2.2054 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 2.5602 -0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 0.1439 0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 2.5274 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -3.3630 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 1.8224 0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5093 -0.1658 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -1.0244 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 0.1814 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 -1.0453 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 1.3767 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -0.9107 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 0.1519 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 1.3603 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.2699 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -0.7121 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -2.1312 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 0.4734 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.7088 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 0.6608 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 -0.3364 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 -1.5212 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 -2.8914 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 3.2569 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9091 0.2755 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 2.9451 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 2.8923 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2904 -0.6034 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -3.0438 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 1.2599 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 -2.6362 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -2.2999 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -2.3694 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -2.9767 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -3.8967 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 4.1755 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 2.6503 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 3.5246 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 1.2301 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9957 0.2499 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -0.5530 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 2.2022 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 3.1118 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 3.8871 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 3.7434 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 3.1942 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 2.6006 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1728 -1.6812 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 -0.0636 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3414 -0.3930 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 6 16 2 0 0 0 0 7 21 1 0 0 0 0 7 28 1 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

4.2 InChl

InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3

4.3 InChlKey

MRIAQLRQZPPODS-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.9282 3 0 0
M  V30 2 O 6.06218 3.5 0 0
M  V30 3 C 5.19615 3 0 0
M  V30 4 C 5.19615 2 0 0
M  V30 5 C 4.33013 1.5 0 0
M  V30 6 C 3.4641 2 0 0
M  V30 7 C 3.4641 3 0 0
M  V30 8 C 4.33013 3.5 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 -4.44089e-16 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 3.44169e-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 -3.60822e-15 -1 0 0
M  V30 21 C -0.866025 -1.5 0 0
M  V30 22 O -1.73205 2.55351e-15 0 0
M  V30 23 C -1.73205 -1 0 0
M  V30 24 O -1.73205 2 0 0
M  V30 25 C -2.59808 1.5 0 0
M  V30 26 O 4.88498e-15 3 0 0
M  V30 27 C -0.866025 3.5 0 0
M  V30 28 O 6.06218 1.5 0 0
M  V30 29 C 6.06218 0.5 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 28
M  V30 7 2 5 6
M  V30 8 1 6 7
M  V30 9 1 6 9
M  V30 10 2 7 8
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 16 26
M  V30 22 1 17 18
M  V30 23 1 17 24
M  V30 24 2 18 19
M  V30 25 1 18 22
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 22 23
M  V30 29 1 24 25
M  V30 30 1 26 27
M  V30 31 1 28 29
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
陈皮	Dried Tangerine Peel	Pericarpium Citri Reticulatae
川菊	King Orange	Citrus nobilis
鹅不食草	Small Centipeda Herb	Herba Centipedae
狗桔刺	-	-
枸橘核	Trifoliate-orange Seed	Poncirus trifoliata
枸橘叶	Trifoliate-orange Leaf	Poncirus trifoliata
瓜蒂	Muskmelon base	Calycis Melo
红豆杉	Chinese Yew	Taxus chinensis
红芪	Hedysari Radix	-
虎杖	rhizome of Gaint Knotweed	Rhizoma Polygoni cuspidati

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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