CAS号:2221029-54-3-- - 16beta-Hydroperoxyalisol B 23-acetate-科华智慧

1. 主信息

英文名:	16beta-Hydroperoxyalisol B 23-acetate
中文名:	-
CAS编号:	2221029-54-3
化学分子式：	C₃₂H₅₀O₇
化学分子量：	546.7 g/mol
SMILES：	CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2OO)C)C)(C)C)C)O
来源：	-
结构类型：	三萜类
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 89 93 0 1 0 0 0 0 0999 V2000 -1.7420 -2.7589 0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 2.1785 -0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6683 -1.1162 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 3.5905 -0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1659 -0.9677 -1.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -1.8423 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 -1.8001 -1.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 0.9904 -0.0732 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1839 -0.5038 -0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7787 -0.6812 -0.0271 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0903 0.9903 -0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5157 0.6464 -0.4280 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4253 1.8875 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -1.3846 0.9176 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7775 1.3509 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 0.0840 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 0.5133 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 -1.0974 1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 2.3617 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 -1.3116 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 1.5878 1.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1202 -1.8423 -1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 0.6820 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 2.0848 0.6025 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2474 0.5067 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7921 -0.7642 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5957 -0.5362 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4953 0.1647 -2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7509 1.8463 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 0.1208 2.0807 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1315 0.1393 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5954 0.9002 3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 -0.6105 0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8059 -0.9134 -0.0258 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7712 0.0828 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3295 1.4577 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2382 -0.1069 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -2.3211 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -3.6085 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 -0.8912 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 1.3194 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 2.0987 -1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5923 2.8786 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -1.0698 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 2.1969 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 0.6714 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 -0.6137 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1765 -2.1748 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 2.8581 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 3.0635 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -1.8814 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -1.8330 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 2.6745 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 1.4032 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 1.1752 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 -1.5603 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 -2.1728 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 -2.7343 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 2.7949 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 1.1944 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 0.4388 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 -0.4844 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8725 0.1458 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2564 -1.5702 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 0.9337 -2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5869 0.0860 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0961 -0.7908 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 2.6626 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 2.1375 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8415 1.7647 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 -0.9160 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -3.2448 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 1.1598 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 -0.3443 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 1.9270 3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 0.9407 3.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 0.4116 4.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -0.0088 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2048 -1.6747 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 3.7674 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0507 1.9133 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2560 2.0977 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3621 1.4571 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8062 0.1699 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4841 -1.1461 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5756 0.5217 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -4.4438 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 -3.6415 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -3.6938 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 72 1 0 0 0 0 2 4 1 0 0 0 0 2 24 1 0 0 0 0 3 27 2 0 0 0 0 4 80 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 33 1 0 0 0 0 6 38 1 0 0 0 0 7 38 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 26 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 28 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 31 1 0 0 0 0 30 32 1 0 0 0 0 30 71 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 34 1 0 0 0 0 33 78 1 0 0 0 0 34 35 1 0 0 0 0 34 79 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 38 39 1 0 0 0 0 39 87 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R,16S)-16-hydroperoxy-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate

4.2 InChl

InChI=1S/C32H50O7/c1-17(14-21(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,8)32(19,9)16-22(25)39-36/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23+,26+,27-,30+,31+,32+/m1/s1

4.3 InChlKey

OPWQFBRURDPURF-XKFNBYHKSA-N

4.4 Canonical SMILES

CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2OO)C)C)(C)C)C)O

4.5 lsomeric SMILES

C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C[C@@H]2OO)C)C)(C)C)C)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 39 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.30835 2.26515 0 0
M  V30 2 C -0.829665 1.43604 0 0
M  V30 3 C -1.30835 0.606944 0 0
M  V30 4 C -2.26571 0.606944 0 0
M  V30 5 C -2.74439 1.43604 0 0
M  V30 6 C -3.57349 1.91473 0 0
M  V30 7 O -2.74439 2.39341 0 0
M  V30 8 C -4.40259 2.39341 0 0
M  V30 9 C -4.40259 1.43604 0 0
M  V30 10 O -2.74439 -0.222157 0 0
M  V30 11 C -3.70175 -0.222157 0 0
M  V30 12 O -4.18044 0.606944 0 0
M  V30 13 C -4.18044 -1.05126 0 0
M  V30 14 C -0.000563944 0.957363 0 0
M  V30 15 C 0.829399 1.43656 0 0
M  V30 16 C 0.829416 2.39493 0 0
M  V30 17 C 1.65938 2.87413 0 0
M  V30 18 C 2.48882 2.39525 0 0
M  V30 19 C 3.31879 2.87445 0 0
M  V30 20 C 3.31851 3.83232 0 0
M  V30 21 C 4.14819 4.31101 0 0
M  V30 22 C 4.97813 3.83184 0 0
M  V30 23 O 5.82546 4.32105 0 0
M  V30 24 C 4.97841 2.87398 0 0
M  V30 25 C 4.14873 2.39528 0 0
M  V30 26 C 4.14872 1.43691 0 0
M  V30 27 C 3.31875 0.957712 0 0
M  V30 28 C 2.48881 1.43688 0 0
M  V30 29 C 1.65884 0.957682 0 0
M  V30 30 C 0.829443 -0.478879 0 0
M  V30 31 C 0 -0 0 0
M  V30 32 O -0.829101 -0.478682 0 0
M  V30 33 O -0.630054 -1.41512 0 0
M  V30 34 C 3.35153 -0.0195902 0 0
M  V30 35 C 2.48879 0.459609 0 0
M  V30 36 C 5.82475 2.38534 0 0
M  V30 37 C 5.82489 3.36237 0 0
M  V30 38 C 2.47244 3.36309 0 0
M  V30 39 O 1.65937 3.8514 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 14
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 10
M  V30 7 1 5 7
M  V30 8 1 5 6
M  V30 9 1 6 7
M  V30 10 1 6 8
M  V30 11 1 6 9
M  V30 12 1 10 11
M  V30 13 2 11 12
M  V30 14 1 11 13
M  V30 15 1 14 31
M  V30 16 2 14 15
M  V30 17 1 15 29
M  V30 18 1 15 16
M  V30 19 1 16 17
M  V30 20 1 17 18
M  V30 21 1 17 39
M  V30 22 1 18 28
M  V30 23 1 18 19
M  V30 24 1 19 25
M  V30 25 1 19 20
M  V30 26 1 19 38
M  V30 27 1 20 21
M  V30 28 1 21 22
M  V30 29 2 22 23
M  V30 30 1 22 24
M  V30 31 1 24 25
M  V30 32 1 24 36
M  V30 33 1 24 37
M  V30 34 1 25 26
M  V30 35 1 26 27
M  V30 36 1 27 28
M  V30 37 1 28 29
M  V30 38 1 28 35
M  V30 39 1 29 30
M  V30 40 1 29 34
M  V30 41 1 30 31
M  V30 42 1 31 32
M  V30 43 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