CAS号:25368-11-0-车叶草苷酸 - Asperulosidic acid-科华智慧

1. 主信息

英文名:	Asperulosidic acid
中文名:	车叶草苷酸
CAS编号:	25368-11-0
化学分子式：	C₁₈H₂₄O₁₂
化学分子量：	432.4 g/mol
SMILES：	CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
来源：	巴戟天杜仲白花蛇耳草九节闭花耳草
结构类型：	单萜类
其它名称或标识：	asperulosidic acid

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≥95%	1600	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 54 56 0 1 0 0 0 0 0999 V2000 0.5197 -0.1525 -0.9924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -1.7183 -1.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 -0.3067 0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 -0.8782 2.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -1.6537 -2.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 -1.3331 -1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 -1.8196 0.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 3.3925 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -0.3999 3.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6714 -0.8375 -0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0510 -3.0371 -0.2934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 4.5532 -0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 0.5507 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1406 0.0660 0.0278 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7234 -0.6137 -0.4602 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2209 0.2682 1.5542 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4199 1.5322 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 1.3726 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4223 -1.3141 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 -0.9073 -0.4750 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7171 -0.9241 -1.5342 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9888 -1.5859 -1.0031 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3742 -1.0250 0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1719 -1.0305 1.3131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3293 2.5360 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 -2.0669 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -0.3680 2.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 -1.8513 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 4.3649 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 5.1871 -1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 1.0624 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 0.7714 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -0.9948 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2336 0.5470 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 1.9522 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2939 -1.9392 -0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 0.0928 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 -2.6755 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 -0.0074 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 -2.0561 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 3.1420 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 2.0309 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -3.0371 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.6631 3.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 -0.8897 3.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 0.6807 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 -2.5611 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 -1.7540 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -2.7229 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 0.0625 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 -1.1589 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 5.9602 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 4.5512 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 5.6731 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 21 1 0 0 0 0 5 47 1 0 0 0 0 6 22 1 0 0 0 0 6 48 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 25 1 0 0 0 0 8 29 1 0 0 0 0 9 27 1 0 0 0 0 9 50 1 0 0 0 0 10 28 1 0 0 0 0 10 51 1 0 0 0 0 11 28 2 0 0 0 0 12 29 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 35 1 0 0 0 0 19 26 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 27 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 29 30 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

4.2 InChl

InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1

4.3 InChlKey

DGDWCRWJRNMRKX-DILZHRMZSA-N

4.4 Canonical SMILES

CC(=O)OCC1=CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O

4.5 lsomeric SMILES

CC(=O)OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.798596 -4.70758 0 0
M  V30 2 C 1.77674 -4.91549 0 0
M  V30 3 O 2.08576 -5.86655 0 0
M  V30 4 O 2.44587 -4.17235 0 0
M  V30 5 C 2.13686 -3.22129 0 0
M  V30 6 C 2.80599 -2.47815 0 0
M  V30 7 C 3.80051 -2.58268 0 0
M  V30 8 C 4.20725 -1.66913 0 0
M  V30 9 C 3.4641 -1 0 0
M  V30 10 C 2.59808 -1.5 0 0
M  V30 11 C 1.73205 -1 0 0
M  V30 12 O 1.73205 8.32667e-16 0 0
M  V30 13 C 2.59808 0.5 0 0
M  V30 14 C 3.4641 1.22125e-15 0 0
M  V30 15 C 4.33013 0.5 0 0
M  V30 16 O 4.33013 1.5 0 0
M  V30 17 O 5.19615 3.9968e-15 0 0
M  V30 18 O 0.866025 -1.5 0 0
M  V30 19 C 4.44089e-16 -1 0 0
M  V30 20 C -0.866025 -1.5 0 0
M  V30 21 C -1.73205 -1 0 0
M  V30 22 C -1.73205 -1.38778e-15 0 0
M  V30 23 C -0.866025 0.5 0 0
M  V30 24 O 0 -0 0 0
M  V30 25 C -0.866025 1.5 0 0
M  V30 26 O -2.72005e-15 2 0 0
M  V30 27 O -2.59808 0.5 0 0
M  V30 28 O -2.59808 -1.5 0 0
M  V30 29 O -0.866025 -2.5 0 0
M  V30 30 O 5.18539 -1.46122 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 6 10
M  V30 7 2 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 8 30
M  V30 11 1 9 14
M  V30 12 1 9 10
M  V30 13 1 10 11
M  V30 14 1 11 12
M  V30 15 1 11 18
M  V30 16 1 12 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
巴戟天	Morindae Officilis Radix	-
白附子	rhizome of Giant Typhonium	Rhizoma Typhonii
白花蛇舌草	all - grass of Spreading Hedyotis	Herba Hedyotis Diffusae
白马骨	all - grass of Snow of June.	Herba Serissae
耳草	Auricled Hedyotis	Hedyotis auricularia
海巴戟	Indianmulberry	Morinda citrifolia
鸡矢藤	Paederiae Scandentis Herba	-

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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