CAS号:174391-64-1-3α-乙酰氧基羊毛甾-8,24-二烯-21羧酸

1. 主信息

英文名:	CID 44422321
中文名:	3α-乙酰氧基羊毛甾-8,24-二烯-21羧酸
CAS编号:	174391-64-1
化学分子式：	C₃₂H₅₀O₄
化学分子量：	498.7 g/mol
SMILES：	CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O)C
来源：	乳香树
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)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	960	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 86 89 0 1 0 0 0 0 0999 V2000 7.0904 -0.3696 0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 -2.5006 1.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 -2.6208 -0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4295 -1.6948 -1.6642 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 -0.0602 -0.0377 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7209 1.0528 -0.7420 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7586 -0.1962 0.6412 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9767 0.2033 -0.6306 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7012 1.0422 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 1.0559 0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2958 -0.1389 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 2.2805 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 -1.4192 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0663 1.7482 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 -1.4699 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 1.0858 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 2.3772 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 2.3466 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -1.4708 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 0.0819 1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 0.8917 -2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 -0.4393 0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7003 -0.2785 -0.1113 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9805 -1.4878 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -0.2489 2.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7394 2.1812 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5070 1.4422 1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5151 -0.0318 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0038 -1.9521 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7107 -0.6638 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 -1.1131 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0061 -0.2609 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2693 -1.1202 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0619 0.3435 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3329 0.7212 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0393 0.6831 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -0.1580 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 0.9922 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 3.1001 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 2.6886 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 -1.6383 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 -2.2419 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 2.1540 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 2.0814 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -2.1333 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -1.9602 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 2.7989 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 3.0761 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 3.2371 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 2.4481 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 -1.5635 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 -2.3708 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 0.9626 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 0.1691 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 -0.7910 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 0.8443 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -0.0033 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.7481 -2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1814 -0.1276 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5716 -0.3240 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -1.5449 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 -2.4112 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -0.3342 2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 -1.1247 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 0.6266 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 2.1357 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 3.1896 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4386 2.0625 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5783 1.6721 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 0.6255 2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9779 2.3257 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6297 1.0582 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 -0.3176 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6635 -0.3906 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 -1.7570 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 -3.4762 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0837 -0.5022 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6590 -0.0992 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8652 -1.7135 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3447 -1.5718 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1853 0.1875 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2896 0.4744 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5111 1.7979 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4921 -0.0461 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0577 0.6951 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6076 1.6772 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 31 1 0 0 0 0 2 29 1 0 0 0 0 2 76 1 0 0 0 0 3 29 2 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 37 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 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 23 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 18 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 24 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 30 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 30 32 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

4.2 InChl

InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t22-,23-,26+,27+,30-,31-,32+/m1/s1

4.3 InChlKey

FIWGZIBLJWZUEA-NFOHWCJDSA-N

4.4 Canonical SMILES

CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O)C

4.5 lsomeric SMILES

CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.75095 6.94671 0 0
M  V30 2 C 2.77267 6.94673 0 0
M  V30 3 C 2.28352 6.09953 0 0
M  V30 4 C 2.77264 5.25231 0 0
M  V30 5 C 3.75092 5.25229 0 0
M  V30 6 C 4.24004 4.40507 0 0
M  V30 7 C 4.24002 3.42679 0 0
M  V30 8 C 5.08694 2.93714 0 0
M  V30 9 C 5.08692 1.95846 0 0
M  V30 10 C 3.39188 1.95849 0 0
M  V30 11 C 3.3919 2.93717 0 0
M  V30 12 C 2.5438 3.42682 0 0
M  V30 13 C 1.69568 2.9372 0 0
M  V30 14 C 1.69566 1.95852 0 0
M  V30 15 C 2.54377 1.46887 0 0
M  V30 16 C 2.54375 0.489592 0 0
M  V30 17 C 1.69563 -2.98441e-05 0 0
M  V30 18 C 0.847526 0.489622 0 0
M  V30 19 C 0.847543 1.4689 0 0
M  V30 20 C 3.44716e-05 1.95855 0 0
M  V30 21 C -0.847492 1.46893 0 0
M  V30 22 C -0.847509 0.489652 0 0
M  V30 23 C 0 0 0 0
M  V30 24 C -1.76473e-05 -1.00265 0 0
M  V30 25 C -0.868187 -0.501558 0 0
M  V30 26 O -1.69503 2.98336e-05 0 0
M  V30 27 C -2.626 0.302243 0 0
M  V30 28 O -3.35321 -0.35289 0 0
M  V30 29 C -2.82976 1.25959 0 0
M  V30 30 C 0.847561 2.4689 0 0
M  V30 31 C 3.39192 3.93717 0 0
M  V30 32 C 3.39187 0.958489 0 0
M  V30 33 C 5.21832 4.40505 0 0
M  V30 34 O 5.70744 3.55783 0 0
M  V30 35 O 5.70747 5.25226 0 0
M  V30 36 C 2.28355 7.79395 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 36
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 33
M  V30 9 1 7 11
M  V30 10 1 7 8
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 10 15
M  V30 14 1 10 11
M  V30 15 1 10 32
M  V30 16 1 11 12
M  V30 17 1 11 31
M  V30 18 1 12 13
M  V30 19 1 13 14
M  V30 20 1 14 19
M  V30 21 2 14 15
M  V30 22 1 15 16
M  V30 23 1 16 17
M  V30 24 1 17 18
M  V30 25 1 18 23
M  V30 26 1 18 19
M  V30 27 1 19 20
M  V30 28 1 19 30
M  V30 29 1 20 21
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 26
M  V30 33 1 23 24
M  V30 34 1 23 25
M  V30 35 1 26 27
M  V30 36 2 27 28
M  V30 37 1 27 29
M  V30 38 2 33 34
M  V30 39 1 33 35
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