CAS号:85999-40-2-23-羟基白桦酸 - 23-Hydroxybetulinic acid-科华智慧

1. 主信息

英文名:	23-Hydroxybetulinic acid
中文名:	23-羟基白桦酸
CAS编号:	85999-40-2
化学分子式：	C₃₀H₄₈O₄
化学分子量：	472.7 g/mol
SMILES：	CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)O
来源：	白头翁文冠果小叶红叶藤荨麻
结构类型：	三萜类
其它名称或标识：	23-hydroxybetulinic 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%	640	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 82 86 0 1 0 0 0 0 0999 V2000 -6.8887 1.2594 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 -2.7163 1.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -0.8198 -2.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 -1.0597 2.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -0.9161 0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9455 -0.8406 -0.5748 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1499 0.5221 0.1908 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8531 0.2420 0.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6686 0.6101 0.6754 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2753 0.2668 -0.4625 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4849 -0.4491 -0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9509 -1.1101 -0.3335 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4482 -1.9241 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 1.5801 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 -2.2211 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 1.6169 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -1.8650 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 -2.1653 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0529 -0.3646 -0.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3394 1.2320 0.0953 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2285 2.0245 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2706 -1.4296 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 -0.4659 -2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 -0.8137 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6814 0.5820 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 0.4306 2.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 1.0962 -0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7454 2.1537 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1284 -1.5972 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7125 -1.2812 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6067 -0.8320 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 2.6335 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 3.7056 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 2.9163 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 0.8065 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.0340 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 0.4892 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2744 -0.1838 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 -2.9490 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 -1.7474 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 1.4108 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 2.5821 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -2.6496 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 -2.9425 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 2.0396 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 2.3109 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -2.2160 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4537 -2.5917 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -1.9483 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -3.1614 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 1.2431 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9505 2.2819 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 2.7877 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -2.4131 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 -1.5793 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 -0.7576 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -0.3730 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -1.2380 -2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 0.4813 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -1.5404 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -0.7604 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3166 0.4791 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 1.1533 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 -0.6036 2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 1.0125 2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 0.7735 2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3012 1.3233 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 3.1507 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 2.1218 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4514 -2.3359 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8057 -1.2135 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6995 -0.9219 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2174 -1.8175 1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3806 -0.1397 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 2.1710 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 3.4565 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 3.8534 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 4.6638 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 -3.0465 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 3.9399 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 2.1475 -2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7225 -1.3878 -3.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 75 1 0 0 0 0 2 29 1 0 0 0 0 2 79 1 0 0 0 0 3 30 1 0 0 0 0 3 82 1 0 0 0 0 4 29 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 27 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 25 1 0 0 0 0 20 32 1 0 0 0 0 20 51 1 0 0 0 0 21 28 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

4.2 InChl

InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1

4.3 InChlKey

HXWLKAXCQLXHML-WGOZWDAUSA-N

4.4 Canonical SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)O

4.5 lsomeric SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.05766 1.85241 0 0
M  V30 2 C 3.13991 2.09803 0 0
M  V30 3 C 2.89376 3.01563 0 0
M  V30 4 C 2.46832 1.42606 0 0
M  V30 5 C 2.4686 0.476015 0 0
M  V30 6 C 1.64659 0.000470217 0 0
M  V30 7 C 0.823159 0.475545 0 0
M  V30 8 C 0.822887 1.42559 0 0
M  V30 9 C -0.000542773 1.90066 0 0
M  V30 10 C -0.000814242 2.85128 0 0
M  V30 11 C -0.824244 3.32636 0 0
M  V30 12 C -1.6474 2.85081 0 0
M  V30 13 C -2.47026 3.32589 0 0
M  V30 14 C -2.4708 4.27604 0 0
M  V30 15 C -3.29393 4.75064 0 0
M  V30 16 C -4.11651 4.2751 0 0
M  V30 17 C -4.11597 3.32495 0 0
M  V30 18 C -3.29284 2.85034 0 0
M  V30 19 C -3.29257 1.89972 0 0
M  V30 20 C -2.46971 1.42465 0 0
M  V30 21 C -1.64713 1.90019 0 0
M  V30 22 C -0.823702 1.42512 0 0
M  V30 23 C -0.82343 0.475075 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 C -2.51459 0.44828 0 0
M  V30 26 C -1.64685 0.923808 0 0
M  V30 27 C -5.10111 3.32439 0 0
M  V30 28 C -4.60805 2.47151 0 0
M  V30 29 O -5.59319 2.47095 0 0
M  V30 30 O -4.96995 4.76718 0 0
M  V30 31 C -1.62496 3.81456 0 0
M  V30 32 C 0.82343 -0.474499 0 0
M  V30 33 O -0.0443678 -0.861164 0 0
M  V30 34 O 1.59219 -1.0327 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 8
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 7 24
M  V30 9 1 7 8
M  V30 10 1 7 32
M  V30 11 1 8 9
M  V30 12 1 9 22
M  V30 13 1 9 10
M  V30 14 1 10 11
M  V30 15 1 11 12
M  V30 16 1 12 21
M  V30 17 1 12 13
M  V30 18 1 13 18
M  V30 19 1 13 14
M  V30 20 1 13 31
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 16 30
M  V30 25 1 17 18
M  V30 26 1 17 27
M  V30 27 1 17 28
M  V30 28 1 18 19
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 26
M  V30 33 1 22 23
M  V30 34 1 22 25
M  V30 35 1 23 24
M  V30 36 1 28 29
M  V30 37 2 32 33
M  V30 38 1 32 34
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

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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