CAS号:35959-01-4-3-乙酰-11-羰基熊果酸 - 11-Oxoursolic acid acetate-科华智慧

1. 主信息

英文名:	11-Oxoursolic acid acetate
中文名:	3-乙酰-11-羰基熊果酸
CAS编号:	35959-01-4
化学分子式：	C₃₂H₄₈O₅
化学分子量：	512.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O
来源：	-
结构类型：	-
其它名称或标识：	-

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

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 85 89 0 1 0 0 0 0 0999 V2000 6.5100 -0.3114 -0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -1.3506 2.4017 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4055 2.5984 0.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 1.2508 2.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 -2.5874 -0.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 1.1494 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2980 0.1736 0.6217 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7523 -0.0789 0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5395 0.6013 -0.7150 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9013 0.9199 -0.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6724 1.9169 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1309 2.2238 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 1.0524 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 -0.3509 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 -0.6516 0.2355 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4925 1.7982 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5615 0.5941 -0.1358 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0256 -1.2047 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 1.4053 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -0.8089 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 2.1581 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 -0.3650 -0.4882 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5177 0.9380 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -1.1123 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1166 -1.8754 -0.6429 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3682 -0.1877 -2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 -0.9370 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0107 0.2143 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5952 -2.2791 -0.3474 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9088 1.5703 -2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 2.0550 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 -1.0905 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 1.4893 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -3.0989 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2303 -2.9590 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1340 -1.5164 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3744 -1.3437 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7634 -0.8033 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 0.2630 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 2.8573 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 1.3375 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 2.7423 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 2.9303 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9875 -0.9519 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 2.3755 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 2.4944 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -1.8421 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -1.7378 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 2.3191 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 0.8312 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 3.1010 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 1.7665 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 2.4533 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -0.9538 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.7778 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 0.6210 2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 2.0167 1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -0.6529 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9183 -2.1423 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 -1.5819 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 0.4587 -2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -1.0156 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -0.6281 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 -1.5827 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 0.0941 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7400 0.9929 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6108 -3.0130 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9960 1.5041 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 2.6203 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 0.9811 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 3.0201 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 2.2514 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 1.6932 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3962 -0.9917 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5183 -1.2722 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 -3.9444 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 -2.8870 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 -3.4239 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6682 -3.8478 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2526 -3.2819 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2734 -2.2793 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 3.1912 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1112 -0.9622 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0627 -0.6617 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8680 -2.3123 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 36 1 0 0 0 0 2 20 2 0 0 0 0 3 33 1 0 0 0 0 3 82 1 0 0 0 0 4 33 2 0 0 0 0 5 36 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 22 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 27 2 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 27 1 0 0 0 0 21 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 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 29 1 0 0 0 0 25 34 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 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 36 37 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 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,10S,12aS,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid

4.2 InChl

InChI=1S/C32H48O5/c1-18-9-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)17-22(34)26-29(6)12-11-24(37-20(3)33)28(4,5)23(29)10-13-31(26,30)8/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23+,24+,25+,26-,29+,30-,31-,32+/m1/s1

4.3 InChlKey

XDHCWTUZCOFKRH-CIKBGXLUSA-N

4.4 Canonical SMILES

CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C(=O)O

4.5 lsomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)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 37 41 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.69081 -1.08379e-15 0 0
M  V30 2 C 0.845406 -0.488095 0 0
M  V30 3 C 0.845406 -1.46429 0 0
M  V30 4 C 1.08379e-16 -1.95238 0 0
M  V30 5 C -0.845406 -1.46429 0 0
M  V30 6 C -1.69081 -1.95238 0 0
M  V30 7 C -2.53622 -1.46429 0 0
M  V30 8 C -2.53622 -0.488095 0 0
M  V30 9 C -1.69081 7.58652e-16 0 0
M  V30 10 C -1.69081 0.97619 0 0
M  V30 11 C -2.53622 1.46429 0 0
M  V30 12 O -2.53622 2.44048 0 0
M  V30 13 C -3.38162 0.97619 0 0
M  V30 14 C -3.38162 8.67031e-16 0 0
M  V30 15 C -4.22703 -0.488095 0 0
M  V30 16 C -5.07243 4.33516e-16 0 0
M  V30 17 C -5.07243 0.97619 0 0
M  V30 18 C -4.22703 1.46429 0 0
M  V30 19 C -4.22703 2.44048 0 0
M  V30 20 C -5.07243 2.92857 0 0
M  V30 21 C -5.91784 2.44048 0 0
M  V30 22 C -5.91784 1.46429 0 0
M  V30 23 C -6.89403 1.46429 0 0
M  V30 24 C -6.40594 0.61888 0 0
M  V30 25 O -6.76325 2.92857 0 0
M  V30 26 C -6.76325 3.90476 0 0
M  V30 27 O -5.91784 4.39286 0 0
M  V30 28 C -7.60865 4.39286 0 0
M  V30 29 C -3.38162 1.95238 0 0
M  V30 30 C -3.38162 -1.95238 0 0
M  V30 31 C -0.845406 -0.488095 0 0
M  V30 32 C 0 -0 0 0
M  V30 33 C -5.96084e-16 0.97619 0 0
M  V30 34 C -3.38162 -0.97619 0 0
M  V30 35 C -0.845406 -2.44048 0 0
M  V30 36 O -1.69081 -2.92857 0 0
M  V30 37 O 0 -2.92857 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 32
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 31
M  V30 7 1 5 6
M  V30 8 1 5 35
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 14
M  V30 12 1 8 9
M  V30 13 1 8 34
M  V30 14 2 9 10
M  V30 15 1 9 31
M  V30 16 1 10 11
M  V30 17 2 11 12
M  V30 18 1 11 13
M  V30 19 1 13 18
M  V30 20 1 13 14
M  V30 21 1 14 15
M  V30 22 1 14 30
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 17 22
M  V30 26 1 17 18
M  V30 27 1 18 19
M  V30 28 1 18 29
M  V30 29 1 19 20
M  V30 30 1 20 21
M  V30 31 1 21 22
M  V30 32 1 21 25
M  V30 33 1 22 23
M  V30 34 1 22 24
M  V30 35 1 25 26
M  V30 36 2 26 27
M  V30 37 1 26 28
M  V30 38 1 31 32
M  V30 39 1 32 33
M  V30 40 2 35 36
M  V30 41 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

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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