CAS号:38908-87-1-(23R,24R)-16β,23-Epoxy-3β,24,25-trihydroxy-9β,19-cyclo-5α-lanostan-15-one

1. 主信息

英文名:	CID 71448947
中文名:	(23R,24R)-16β,23-Epoxy-3β,24,25-trihydroxy-9β,19-cyclo-5α-lanostan-15-one
CAS编号:	38908-87-1
化学分子式：	C₃₀H₄₈O₅
化学分子量：	488.7 g/mol
SMILES：	CC1CC(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2=O)C)(C)C)O)C)C(C(C)(C)O)O
来源：	合成化合物
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
科华智慧	1mg	98%	1832	-20°C	现货	-
科华智慧	5mg	98%	5488	-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 83 88 0 1 0 0 0 0 0999 V2000 3.4287 0.3528 -0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 0.3423 -0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 1.9976 0.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 -0.3978 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 2.5861 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 -0.7757 -0.0565 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7486 -0.4803 -0.0573 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0041 -0.6556 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 0.3891 0.1960 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2391 0.8969 0.4145 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1069 -0.1132 0.7993 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7870 -2.1813 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 -1.3545 -0.0106 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7488 -1.5717 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 1.5233 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 1.9883 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -2.5373 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6299 1.2649 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 -1.5011 0.4789 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1139 -1.2682 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 0.7800 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6309 0.1096 0.1024 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6089 -0.0384 0.6096 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0085 -0.3219 2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 -1.1440 -1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0885 -2.3567 -0.3567 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5453 1.5215 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1821 2.5605 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 -1.8472 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 -0.3883 -0.5591 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9778 -3.8434 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 0.3458 0.1904 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9966 1.8001 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 1.8708 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 2.4470 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 0.2103 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 -1.5554 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 0.8350 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 0.7781 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -2.9403 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -2.3287 1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 -1.6478 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 -2.5548 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 2.3738 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1285 1.2052 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 2.9010 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 2.2537 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -3.3352 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -2.9941 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -1.9264 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 -1.3359 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8322 -2.0383 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8237 0.0940 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.1203 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 -0.8991 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 0.6426 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -0.8284 2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -2.0422 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 -0.9549 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -0.3097 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -2.2415 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5168 1.8271 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2336 0.6342 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8411 2.3262 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2029 2.7726 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5759 3.4342 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2053 2.4800 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -1.9304 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 -2.4723 -0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8979 -0.4351 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4842 -0.3797 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 -4.0308 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 -4.4228 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -4.2314 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 0.3755 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -1.1919 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0816 1.2222 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5047 2.8958 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 1.6095 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1177 1.9386 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 3.5014 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9915 2.4319 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 3.4924 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 30 1 0 0 0 0 2 22 1 0 0 0 0 2 71 1 0 0 0 0 3 21 2 0 0 0 0 4 32 1 0 0 0 0 4 76 1 0 0 0 0 5 33 1 0 0 0 0 5 83 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 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 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 70 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 75 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-one

4.2 InChl

InChI=1S/C30H48O5/c1-16-14-17(23(32)26(4,5)34)35-22-21(16)27(6)12-13-30-15-29(30)11-10-20(31)25(2,3)18(29)8-9-19(30)28(27,7)24(22)33/h16-23,31-32,34H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21+,22-,23-,27-,28-,29-,30+/m1/s1

4.3 InChlKey

TVFYDIBVHPZYML-PIHBKODKSA-N

4.4 Canonical SMILES

CC1CC(OC2C1C3(CCC45CC46CCC(C(C6CCC5C3(C2=O)C)(C)C)O)C)C(C(C)(C)O)O

4.5 lsomeric SMILES

C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2=O)C)(C)C)O)C)[C@H](C(C)(C)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -1.71146 -2.9334 0 0
M  V30 2 C -0.839461 -2.42893 0 0
M  V30 3 C 0.00197617 -2.91375 0 0
M  V30 4 C 0.842564 -2.42746 0 0
M  V30 5 O 0.841714 -1.45634 0 0
M  V30 6 C 0.000277437 -0.971519 0 0
M  V30 7 C -0.84031 -1.45781 0 0
M  V30 8 C -1.68235 -0.972 0 0
M  V30 9 C -2.52412 -1.45829 0 0
M  V30 10 C -3.36616 -0.972481 0 0
M  V30 11 C -3.36644 -0.000961356 0 0
M  V30 12 C -3.36674 0.971177 0 0
M  V30 13 C -4.20848 0.484852 0 0
M  V30 14 C -5.04966 -0.00144203 0 0
M  V30 15 C -5.89112 0.484372 0 0
M  V30 16 C -5.89139 1.45648 0 0
M  V30 17 C -5.05022 1.94277 0 0
M  V30 18 C -4.20876 1.45696 0 0
M  V30 19 C -3.367 1.94326 0 0
M  V30 20 C -2.52495 1.45744 0 0
M  V30 21 C -2.52467 0.485333 0 0
M  V30 22 C -1.68263 -0.00048051 0 0
M  V30 23 C -0 -0 0 0
M  V30 24 O 0.706905 0.707309 0 0
M  V30 25 C -1.68292 0.999519 0 0
M  V30 26 C -5.0505 2.94277 0 0
M  V30 27 C -5.91624 2.44277 0 0
M  V30 28 O -6.75742 1.95648 0 0
M  V30 29 C -1.68207 -1.972 0 0
M  V30 30 C 1.71545 -2.9304 0 0
M  V30 31 C 1.71633 -3.93781 0 0
M  V30 32 C 2.2208 -4.80982 0 0
M  V30 33 C 2.72374 -3.93693 0 0
M  V30 34 O 0.844326 -4.44228 0 0
M  V30 35 O 2.58745 -2.42593 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 7
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 4 30
M  V30 7 1 5 6
M  V30 8 1 6 23
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 1 8 22
M  V30 12 1 8 9
M  V30 13 1 8 29
M  V30 14 1 9 10
M  V30 15 1 10 11
M  V30 16 1 11 13
M  V30 17 1 11 21
M  V30 18 1 11 12
M  V30 19 1 12 13
M  V30 20 1 13 18
M  V30 21 1 13 14
M  V30 22 1 14 15
M  V30 23 1 15 16
M  V30 24 1 16 17
M  V30 25 1 16 28
M  V30 26 1 17 18
M  V30 27 1 17 26
M  V30 28 1 17 27
M  V30 29 1 18 19
M  V30 30 1 19 20
M  V30 31 1 20 21
M  V30 32 1 21 22
M  V30 33 1 22 23
M  V30 34 1 22 25
M  V30 35 2 23 24
M  V30 36 1 30 31
M  V30 37 1 30 35
M  V30 38 1 31 32
M  V30 39 1 31 33
M  V30 40 1 31 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