CAS号:464-92-6-积雪草酸 - Asiatic Acid-科华智慧

1. 主信息

英文名:	Asiatic Acid
中文名:	积雪草酸
CAS编号:	464-92-6
化学分子式：	C₃₀H₄₈O₅
化学分子量：	488.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O
来源：	枸骨积雪草连翘白粉藤藤山柳
结构类型：	三萜类
其它名称或标识：	asiatic 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	20mg	HPLC≥98%	150	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 83 87 0 1 0 0 0 0 0999 V2000 5.9341 0.3986 -1.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 2.6314 0.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 -0.1310 1.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 -3.1136 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -1.9016 -1.9383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3245 -0.8893 0.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0558 0.2594 -0.5877 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6274 0.1228 -0.8439 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1375 -0.3228 0.6930 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3097 -0.3080 0.4980 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1940 -1.3354 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8917 0.3053 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -1.5858 1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -0.3304 0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4241 0.4520 -0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2392 0.6316 -1.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 1.5331 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -1.4707 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -0.8340 0.0942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1198 -2.1439 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 -1.2119 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 0.8366 -0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2399 0.7012 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 1.9784 -0.6168 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9604 -0.8580 -1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 0.7940 1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 1.7620 0.2326 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6171 -0.6897 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 1.8282 0.2254 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3698 -0.0992 1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 -1.6981 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0704 0.5803 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 -1.9802 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3197 3.0176 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0379 3.0713 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9954 1.1362 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 0.4819 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 -2.2403 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1954 -0.5761 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 -1.8851 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -2.4343 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 0.5453 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -0.0915 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 1.6041 -2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 2.3092 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 1.5455 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -1.6803 2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 -2.4075 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 -2.4285 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -3.0296 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -2.0028 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -2.1126 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6554 -0.4246 2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3579 1.2618 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 1.1128 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9511 2.7316 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 -0.7364 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 -1.9059 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 -0.6932 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 1.1017 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 0.4638 2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 1.6992 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 1.7604 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0585 -1.5461 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0572 -0.7000 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8297 1.8576 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -0.8802 2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 0.8692 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 -1.6609 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 -2.4824 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 -2.0329 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1664 0.6234 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 0.5480 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 3.0067 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 3.1060 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 3.9285 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 1.1582 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 3.3945 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1295 3.0204 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6311 3.1681 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8048 3.9848 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0751 0.0155 2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3361 -3.8677 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 77 1 0 0 0 0 2 24 1 0 0 0 0 2 78 1 0 0 0 0 3 30 1 0 0 0 0 3 82 1 0 0 0 0 4 33 1 0 0 0 0 4 83 1 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 23 2 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 15 42 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 24 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 19 33 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 34 1 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

4.2 InChl

InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1

4.3 InChlKey

JXSVIVRDWWRQRT-UYDOISQJSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.68875 2.16493e-16 0 0
M  V30 2 C 0.844375 -0.4875 0 0
M  V30 3 C 0.844375 -1.4625 0 0
M  V30 4 C 1.94844e-15 -1.95 0 0
M  V30 5 C -0.844375 -1.4625 0 0
M  V30 6 C -1.68875 -1.95 0 0
M  V30 7 C -2.53312 -1.4625 0 0
M  V30 8 C -2.53312 -0.4875 0 0
M  V30 9 C -1.68875 -7.57727e-16 0 0
M  V30 10 C -1.68875 0.975 0 0
M  V30 11 C -2.53312 1.4625 0 0
M  V30 12 C -3.3775 0.975 0 0
M  V30 13 C -3.3775 -1.94844e-15 0 0
M  V30 14 C -4.22187 -0.4875 0 0
M  V30 15 C -5.06625 -3.4639e-15 0 0
M  V30 16 C -5.06625 0.975 0 0
M  V30 17 C -4.22187 1.4625 0 0
M  V30 18 C -4.22187 2.4375 0 0
M  V30 19 C -5.06625 2.925 0 0
M  V30 20 C -5.91062 2.4375 0 0
M  V30 21 C -5.91062 1.4625 0 0
M  V30 22 C -6.88562 1.4625 0 0
M  V30 23 C -6.39812 0.618125 0 0
M  V30 24 O -7.37312 0.618125 0 0
M  V30 25 O -6.755 2.925 0 0
M  V30 26 O -5.06625 3.9 0 0
M  V30 27 C -3.3775 1.95 0 0
M  V30 28 C -3.3775 -1.95 0 0
M  V30 29 C -0.844375 -0.4875 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 C -1.56958e-15 0.975 0 0
M  V30 32 C -3.3775 -0.975 0 0
M  V30 33 C -0.844375 -2.4375 0 0
M  V30 34 O -1.68875 -2.925 0 0
M  V30 35 O 2.16493e-15 -2.925 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 30
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 29
M  V30 7 1 5 6
M  V30 8 1 5 33
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 13
M  V30 12 1 8 9
M  V30 13 1 8 32
M  V30 14 2 9 10
M  V30 15 1 9 29
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 17
M  V30 19 1 12 13
M  V30 20 1 13 14
M  V30 21 1 13 28
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 21
M  V30 25 1 16 17
M  V30 26 1 17 18
M  V30 27 1 17 27
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 19 26
M  V30 31 1 20 21
M  V30 32 1 20 25
M  V30 33 1 21 22
M  V30 34 1 21 23
M  V30 35 1 23 24
M  V30 36 1 29 30
M  V30 37 1 30 31
M  V30 38 2 33 34
M  V30 39 1 33 35
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
半边莲	Chinese Lobelia Herb	Herba Lobeliae Chinensis
北豆根	Chinese Cinquefoil	Rhizoma Menispermi
冰片	Borneol	Borneolum syntheticum
大花紫薇	Queen Crapemyrtle	Lagerstroemia speciosa
附片	Common Monkshood Daughter Root	Rhizoma Aconiti Lateralis
枸骨叶	Folium Ilicis Cornutae	-
海南狗牙花	Heyne Ervatamia	Ervatamia hainanensis
海藻	seaweed	Sargassum
积雪草	Asiatic Pennywort Herb	herba centellae
葎草	all-grass of japanese hop	Herba Humuli Scandentis

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7. 相关靶点

基因靶点	靶点位置	参考文献
BAX	19q13.33	29228978
BCL2L1	20q11.21	29228978
CASP3	4q35.1	29228978
COL11A2	6p21.32	29228978
IL6	7p15.3	29228978
MAPK1	22q11.22	29228978
MMP9	20q13.12	22511009
NFKB1	4q24	29228978
STAT3	17q21.2	29228978
TNF	6p21.33	29228978

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8. 相关疾病

疾病名称	疾病类型	参考文献
Brain Infarction	disease	22511009
Inflammation	phenotype	29228978

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