CAS号:70868-78-9-23-羟基委陵菜酸 - 19Alpha-Hydroxyasiatic Acid-科华智慧

1. 主信息

英文名:	19Alpha-Hydroxyasiatic Acid
中文名:	23-羟基委陵菜酸
CAS编号:	70868-78-9
化学分子式：	C₃₀H₄₈O₆
化学分子量：	504.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	23-hydroxytormentic acid

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥96%	3200	−20°C	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 84 88 0 1 0 0 0 0 0999 V2000 6.8763 -1.0903 -0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 -3.1244 0.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 -1.5191 -1.8994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 0.9084 -1.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 2.9721 0.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 1.4772 2.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 1.0088 0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1627 -0.3108 0.4681 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7245 -0.2161 0.7924 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0313 0.6040 -0.6163 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4137 0.4977 -0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3102 1.7540 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -0.3298 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 1.8883 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 0.4596 -0.4608 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3375 -0.4517 0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3305 -1.0396 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -1.6615 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8553 1.8919 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 0.8922 -0.0725 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3345 1.6541 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 1.9775 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -1.0184 -0.2911 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1471 -1.0197 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0176 0.4777 2.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 -1.7430 0.8950 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9407 -1.6808 -0.4902 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8770 -0.1579 -1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 0.6999 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -1.8406 -0.1324 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4823 0.9474 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 1.3870 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -0.5117 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 1.7830 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -3.0004 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2679 -2.5649 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -0.9731 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 -0.0983 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9033 2.7534 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 1.2311 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 2.4056 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 2.5446 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -0.6787 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 -0.6157 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6425 -2.0889 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -2.2591 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -2.1718 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 2.4330 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 2.5850 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 2.6254 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 1.1047 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 1.6275 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 2.1347 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 2.9794 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 -1.5899 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7181 -1.6351 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 0.2968 2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 0.1105 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.5590 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2404 -1.3706 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 -1.0944 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8383 -0.4215 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 0.4481 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6270 0.5492 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1524 1.5783 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5308 -2.4642 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 1.9705 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 0.2950 -2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 1.0808 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7495 1.4037 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 2.4207 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0850 -0.3687 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2238 -0.5566 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -2.9865 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 -3.2140 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 -3.8495 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2918 -0.7898 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8239 -3.5317 -1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2881 -2.7611 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3422 -1.9654 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 -3.5736 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -2.3577 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2126 1.7928 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 3.5621 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 77 1 0 0 0 0 2 26 1 0 0 0 0 2 81 1 0 0 0 0 3 27 1 0 0 0 0 3 82 1 0 0 0 0 4 31 1 0 0 0 0 4 83 1 0 0 0 0 5 34 1 0 0 0 0 5 84 1 0 0 0 0 6 34 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 24 2 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 16 43 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 26 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 20 34 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 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 27 30 1 0 0 0 0 27 35 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 33 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 36 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

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

4.2 InChl

InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1

4.3 InChlKey

YCOKATFNRPZIIU-NIZSJLHKSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)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@]1(C)O)C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.68981 -1.29977e-15 0 0
M  V30 2 C 0.844903 -0.487805 0 0
M  V30 3 C 0.844903 -1.46341 0 0
M  V30 4 C 1.08314e-16 -1.95122 0 0
M  V30 5 C -0.844903 -1.46341 0 0
M  V30 6 C -1.68981 -1.95122 0 0
M  V30 7 C -2.53471 -1.46341 0 0
M  V30 8 C -2.53471 -0.487805 0 0
M  V30 9 C -1.68981 7.58201e-16 0 0
M  V30 10 C -1.68981 0.97561 0 0
M  V30 11 C -2.53471 1.46341 0 0
M  V30 12 C -3.37961 0.97561 0 0
M  V30 13 C -3.37961 1.08314e-15 0 0
M  V30 14 C -4.22451 -0.487805 0 0
M  V30 15 C -5.06942 1.73303e-15 0 0
M  V30 16 C -5.06942 0.97561 0 0
M  V30 17 C -4.22451 1.46341 0 0
M  V30 18 C -4.22451 2.43902 0 0
M  V30 19 C -5.06942 2.92683 0 0
M  V30 20 C -5.91432 2.43902 0 0
M  V30 21 C -5.91432 1.46341 0 0
M  V30 22 C -6.88993 1.46341 0 0
M  V30 23 C -6.40212 0.618512 0 0
M  V30 24 O -7.37773 0.618512 0 0
M  V30 25 O -6.75922 2.92683 0 0
M  V30 26 O -5.06942 3.90244 0 0
M  V30 27 C -3.37961 1.95122 0 0
M  V30 28 C -3.37961 -1.95122 0 0
M  V30 29 C -0.844903 -0.487805 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 C 0.487805 0.844903 0 0
M  V30 32 O -0.487805 0.844903 0 0
M  V30 33 C -3.37961 -0.97561 0 0
M  V30 34 C -0.844903 -2.43902 0 0
M  V30 35 O -1.68981 -2.92683 0 0
M  V30 36 O -4.33258e-16 -2.92683 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 34
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 33
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 1 30 32
M  V30 39 2 34 35
M  V30 40 1 34 36
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
覆盆子	Rubi Fructus	-
桃金娘	Rosemyrtle	Rhodomyrtus tomentosa

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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