CAS号:495-30-7-异紫花前胡苷 - Ammijin-科华智慧

1. 主信息

英文名:	Ammijin
中文名:	异紫花前胡苷
CAS编号:	495-30-7
化学分子式：	C₂₀H₂₄O₉
化学分子量：	408.4 g/mol
SMILES：	CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
来源：	重齿当归薄叶红厚壳长鞘当归黄皮毛大丁草
结构类型：	香豆素类
其它名称或标识：	marmesinin

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	10mg	HPLC≥99%	2400	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 53 56 0 1 0 0 0 0 0999 V2000 1.3934 -0.3094 -0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 -0.5681 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 -1.2667 0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 1.8975 -2.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 3.2380 -0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5754 1.3150 0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -0.4713 2.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 0.6432 1.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3348 1.5491 1.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 -1.7116 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 -1.9217 -0.4435 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7962 -0.0553 -0.6790 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9963 1.4569 -0.7792 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4776 1.8279 -0.7067 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1660 1.1302 0.4666 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8509 -0.3676 0.4685 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1092 -1.3587 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 -2.3991 -1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 -2.2171 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 -0.8469 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1204 -0.7992 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 -1.0650 1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5128 -0.3972 -1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -0.3033 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5035 0.0999 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 0.1399 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7769 0.5877 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6991 1.0609 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 1.1123 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6096 -2.9919 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -0.5008 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 1.9687 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 1.5941 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8384 1.6129 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 -0.8545 -0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -2.1410 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 -0.5306 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -2.5225 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -3.4115 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 -1.8459 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 -1.5192 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 -2.6030 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 -3.1179 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5221 -1.0020 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 -2.1212 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 -0.4277 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6129 2.8556 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5561 3.4392 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8731 0.8994 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 -0.2637 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 0.3307 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 0.5608 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6504 1.4255 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 47 1 0 0 0 0 5 14 1 0 0 0 0 5 48 1 0 0 0 0 6 15 1 0 0 0 0 6 49 1 0 0 0 0 7 22 1 0 0 0 0 7 51 1 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 9 29 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one

4.2 InChl

InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14+,16-,17+,18-,19+/m1/s1

4.3 InChlKey

HXCGUCZXPFBNRD-NEDVQNLSSA-N

4.4 Canonical SMILES

CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.732051 -1 0 0
M  V30 2 C 1.73205 -1 0 0
M  V30 3 C 1.73205 -2 0 0
M  V30 4 C 2.73205 -1 0 0
M  V30 5 C 3.31984 -0.190983 0 0
M  V30 6 C 4.27089 -0.5 0 0
M  V30 7 C 4.27089 -1.5 0 0
M  V30 8 O 3.31984 -1.80902 0 0
M  V30 9 C 5.13692 -2 0 0
M  V30 10 C 6.00294 -1.5 0 0
M  V30 11 C 6.00294 -0.5 0 0
M  V30 12 C 5.13692 3.32995e-15 0 0
M  V30 13 C 6.86897 4.66222e-15 0 0
M  V30 14 C 7.73499 -0.5 0 0
M  V30 15 C 7.73499 -1.5 0 0
M  V30 16 O 8.60102 -2 0 0
M  V30 17 O 6.86897 -2 0 0
M  V30 18 O 1.73205 8.32667e-16 0 0
M  V30 19 C 0.866025 0.5 0 0
M  V30 20 C 0.866025 1.5 0 0
M  V30 21 C -7.33029e-17 2 0 0
M  V30 22 C -0.866025 1.5 0 0
M  V30 23 C -0.866025 0.5 0 0
M  V30 24 O 0 0 0 0
M  V30 25 C -1.73205 7.21645e-16 0 0
M  V30 26 O -2.59808 0.5 0 0
M  V30 27 O -1.73205 2 0 0
M  V30 28 O -5.54044e-16 3 0 0
M  V30 29 O 1.73205 2 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 2 4
M  V30 4 1 2 18
M  V30 5 1 4 8
M  V30 6 1 4 5
M  V30 7 1 5 6
M  V30 8 1 6 12
M  V30 9 2 6 7
M  V30 10 1 7 8
M  V30 11 1 7 9
M  V30 12 2 9 10
M  V30 13 1 10 17
M  V30 14 1 10 11
M  V30 15 2 11 12
M  V30 16 1 11 13
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 17
M  V30 21 1 18 19
M  V30 22 1 19 24
M  V30 23 1 19 20
M  V30 24 1 20 21
M  V30 25 1 20 29
M  V30 26 1 21 22
M  V30 27 1 21 28
M  V30 28 1 22 23
M  V30 29 1 22 27
M  V30 30 1 23 24
M  V30 31 1 23 25
M  V30 32 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
白芍	White peony root	Radix Paeoniae Alba
白芷	Dahurian Angelica Root	Radix Angelicae Dahuricae
板蓝根	Root of Dyers Woad.	Radix Isatidis seu Baphicacanthi
北沙参	root of Coastal Glehnia	Radix Glehniae
臭草	Common Rue	Ruta graveolens
大皂荚	Gleditsiae Fructus	-
独活	Doubleteeth Pubescent Angelica Root	Radix Angelicae Pubescentis
防风	root of Divaricate Saposhnikovia	Radix Saposhnikoviae divaricatae
马鞭草	European Verbe Herb	Herba Verbae
前胡	root of Grand Hogfennel	radix Peucedani

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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