CAS号:2348-66-5-α-香树脂酮醇乙酸酯 - 3|A-Acetoxyurs-12-en-11-one-科华智慧

1. 主信息

英文名:	3\|A-Acetoxyurs-12-en-11-one
中文名:	α-香树脂酮醇乙酸酯
CAS编号:	2348-66-5
化学分子式：	C₃₂H₅₀O₃
化学分子量：	482.7 g/mol
SMILES：	CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C
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 -5.5241 -0.4453 -0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5873 -2.2580 -1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7618 -2.1275 0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 1.1620 -0.2441 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1890 -0.0372 -0.1876 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7515 0.8835 0.3068 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6108 -0.1402 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6848 1.2010 0.6398 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4315 2.3518 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8477 -0.5872 -0.4660 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3227 -0.3828 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9342 2.4895 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 0.7278 -0.8902 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2544 1.3740 0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 2.1354 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -1.3354 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 1.8647 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 -1.3072 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 1.5424 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -1.2569 0.8132 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9728 -0.0111 0.8420 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6151 0.0534 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0365 -1.1051 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 0.6095 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5244 -1.3367 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 0.5505 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0089 -1.4214 0.6691 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6630 -0.0677 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 1.1066 -2.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5527 2.1269 2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8531 2.2412 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 -2.6059 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6715 -2.0290 1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1694 -1.6477 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0508 -2.3178 -1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -0.4079 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 0.9953 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 3.2942 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 2.2562 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 -1.3043 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 3.3327 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 2.7674 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 2.8942 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 2.6269 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -1.8945 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 -2.0227 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 2.7917 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 1.6434 1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.7977 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 1.6745 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 2.5031 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 -0.6114 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8143 0.0795 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 -0.5361 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -0.3223 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 1.0741 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5346 -2.0666 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -0.8211 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 0.6082 2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 1.3796 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 -0.3580 2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -2.2156 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5941 1.5174 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 -0.0916 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 -2.0934 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7457 -0.1966 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5277 0.6135 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 0.3362 -3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 1.2202 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6605 2.0506 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 1.5688 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 2.2733 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 3.1192 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 3.2626 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9412 2.3201 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6614 1.8263 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 -3.3188 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -3.0514 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -2.4943 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 -2.0120 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -1.4751 2.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3849 -3.0758 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 -2.5945 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4190 -1.6515 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6628 -3.2244 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 34 1 0 0 0 0 2 18 2 0 0 0 0 3 34 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 18 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 40 1 0 0 0 0 11 25 2 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 23 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 25 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 27 1 0 0 0 0 20 32 1 0 0 0 0 20 52 1 0 0 0 0 21 23 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 24 59 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 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 35 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 35 85 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate

4.2 InChl

InChI=1S/C32H50O3/c1-19-10-13-29(6)16-17-31(8)22(26(29)20(19)2)18-23(34)27-30(7)14-12-25(35-21(3)33)28(4,5)24(30)11-15-32(27,31)9/h18-20,24-27H,10-17H2,1-9H3/t19-,20+,24+,25+,26+,27-,29-,30+,31-,32-/m1/s1

4.3 InChlKey

JPJFFXBKQYGGMF-OPRPSYRCSA-N

4.4 Canonical SMILES

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

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

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 -6.4948e-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 9.74221e-16 -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 -5.41234e-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 O -2.53312 2.4375 0 0
M  V30 13 C -3.3775 0.975 0 0
M  V30 14 C -3.3775 -6.4948e-16 0 0
M  V30 15 C -4.22187 -0.4875 0 0
M  V30 16 C -5.06625 -1.29896e-15 0 0
M  V30 17 C -5.06625 0.975 0 0
M  V30 18 C -4.22187 1.4625 0 0
M  V30 19 C -4.22187 2.4375 0 0
M  V30 20 C -5.06625 2.925 0 0
M  V30 21 C -5.91062 2.4375 0 0
M  V30 22 C -5.91062 1.4625 0 0
M  V30 23 C -6.88562 1.4625 0 0
M  V30 24 C -6.39812 0.618125 0 0
M  V30 25 O -6.755 2.925 0 0
M  V30 26 C -6.755 3.9 0 0
M  V30 27 O -5.91062 4.3875 0 0
M  V30 28 C -7.59937 4.3875 0 0
M  V30 29 C -3.3775 1.95 0 0
M  V30 30 C -3.3775 -1.95 0 0
M  V30 31 C -0.844375 -0.4875 0 0
M  V30 32 C 0 -0 0 0
M  V30 33 C -5.41234e-16 0.975 0 0
M  V30 34 C -3.3775 -0.975 0 0
M  V30 35 C -0.844375 -2.4375 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 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)

补充中

5.2 ¹H核磁共振谱(¹H NMR)

补充中

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