CAS号:28831-65-4-紫草酸 - Lithospermic acid-科华智慧

1. 主信息

英文名:	Lithospermic acid
中文名:	紫草酸
CAS编号:	28831-65-4
化学分子式：	C₂₇H₂₂O₁₂
化学分子量：	538.5 g/mol
SMILES：	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O
来源：	丹参
结构类型：	其他苯丙素类
其它名称或标识：	4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid lithospermic acid monardic acid A

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%	720	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 61 64 0 1 0 0 0 0 0999 V2000 4.0976 -1.1272 -0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3149 0.6906 -2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 -3.6716 0.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 -1.2219 -2.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 4.7364 -0.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 -1.1797 0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 4.4485 2.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -2.7260 -0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5707 -1.9197 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -2.8076 2.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 3.3298 0.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 4.3727 -1.9514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -0.6623 -0.7141 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1656 -0.1137 -0.7838 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0008 -2.0898 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 -2.2717 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 1.0952 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -3.1547 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 -0.4605 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -3.5065 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -4.4136 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 2.3687 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 0.9508 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0094 -4.5883 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -2.9973 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 3.4980 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 2.0800 2.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 3.3536 1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -2.1641 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5146 -0.9724 0.5993 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8520 0.4462 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -2.0853 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 1.4934 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 1.9374 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 -2.0008 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 2.0168 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 2.9045 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 2.9841 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 3.4279 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 -0.2224 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 0.1182 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 -5.2753 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 2.4801 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -0.0273 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -5.5784 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -3.6336 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 1.9533 3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 0.8415 -2.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 -4.6051 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -1.5374 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 -1.1108 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 0.5674 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9322 0.6296 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 4.6420 -1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 4.1561 3.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 1.5296 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6677 1.6771 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 3.3829 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0235 -2.5808 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 2.8522 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 4.6161 -2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 48 1 0 0 0 0 3 20 1 0 0 0 0 3 49 1 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 54 1 0 0 0 0 6 30 1 0 0 0 0 6 32 1 0 0 0 0 7 28 1 0 0 0 0 7 55 1 0 0 0 0 8 32 2 0 0 0 0 9 35 1 0 0 0 0 9 59 1 0 0 0 0 10 35 2 0 0 0 0 11 37 1 0 0 0 0 11 60 1 0 0 0 0 12 39 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 51 1 0 0 0 0 31 33 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 56 1 0 0 0 0 36 38 2 0 0 0 0 36 57 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 58 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

4.2 InChl

InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1

4.3 InChlKey

UJZQBMQZMKFSRV-RGKBJLTCSA-N

4.4 Canonical SMILES

C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O

4.5 lsomeric SMILES

C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -9.10102 1.86603 0 0
M  V30 2 C -9.96704 1.36603 0 0
M  V30 3 C -10.8331 1.86603 0 0
M  V30 4 C -10.8331 2.86603 0 0
M  V30 5 C -9.96704 3.36603 0 0
M  V30 6 C -9.10102 2.86603 0 0
M  V30 7 C -8.23499 3.36603 0 0
M  V30 8 C -7.36897 2.86603 0 0
M  V30 9 C -7.36897 1.86603 0 0
M  V30 10 O -8.23499 1.36603 0 0
M  V30 11 O -6.50294 1.36603 0 0
M  V30 12 O -6.50294 3.36603 0 0
M  V30 13 C -5.63692 2.86603 0 0
M  V30 14 O -5.63692 1.86603 0 0
M  V30 15 C -4.77089 3.36603 0 0
M  V30 16 C -3.90487 2.86603 0 0
M  V30 17 C -3.90487 1.86603 0 0
M  V30 18 C -3.03884 1.36603 0 0
M  V30 19 C -2.08779 1.67504 0 0
M  V30 20 C -1.5 0.866025 0 0
M  V30 21 O -2.08779 0.0570084 0 0
M  V30 22 C -3.03884 0.366025 0 0
M  V30 23 C -3.90487 -0.133975 0 0
M  V30 24 C -4.77089 0.366025 0 0
M  V30 25 C -4.77089 1.36603 0 0
M  V30 26 O -3.90487 -1.13397 0 0
M  V30 27 C -0.5 0.866025 0 0
M  V30 28 C 6.66134e-16 1.73205 0 0
M  V30 29 C 1 1.73205 0 0
M  V30 30 C 1.5 0.866025 0 0
M  V30 31 C 1 1.11022e-16 0 0
M  V30 32 C 0 -0 0 0
M  V30 33 O 2.5 0.866025 0 0
M  V30 34 O 1.5 2.59808 0 0
M  V30 35 C -1.77877 2.6261 0 0
M  V30 36 O -0.800621 2.83401 0 0
M  V30 37 O -2.4479 3.36924 0 0
M  V30 38 O -11.6991 3.36603 0 0
M  V30 39 O -11.6991 1.36603 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 39
M  V30 6 1 4 5
M  V30 7 1 4 38
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 8 12
M  V30 13 2 9 10
M  V30 14 1 9 11
M  V30 15 1 12 13
M  V30 16 2 13 14
M  V30 17 1 13 15
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 1 17 25
M  V30 21 2 17 18
M  V30 22 1 18 22
M  V30 23 1 18 19
M  V30 24 1 19 20
M  V30 25 1 19 35
M  V30 26 1 20 21
M  V30 27 1 20 27
M  V30 28 1 21 22
M  V30 29 2 22 23
M  V30 30 1 23 24
M  V30 31 1 23 26
M  V30 32 2 24 25
M  V30 33 1 27 32
M  V30 34 2 27 28
M  V30 35 1 28 29
M  V30 36 2 29 30
M  V30 37 1 29 34
M  V30 38 1 30 31
M  V30 39 1 30 33
M  V30 40 2 31 32
M  V30 41 2 35 36
M  V30 42 1 35 37
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
白果紫草	Common Gromwell	Lithospermum officinale
白花甘西鼠尾草	Radix Salviae Przewalskii Albae	-
川木通	Armand Clematis Stem	Caulis Clematidis Armandii
丹参	root of Ligulilobe sage	Radix Salviae liguliobae
弗吉尼亚地笋	Bugleweed	Lycopus virginicus
甘西鼠尾草	Przewalsk Sage	Salvia przewalskii
蓝鲸	Blue Thistle	Echium vulgare
路边紫草	Wild Gromwell	Lithospermum ruderale
猫须草	Spicate Clerodendranthus	Clerodendranthus spicatus
欧地笋	European Bugleweed	Lycopus europaeus

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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