CAS号:83-45-4-豆甾烷醇 - Stigmastanol-科华智慧

1. 主信息

英文名:	Stigmastanol
中文名:	豆甾烷醇
CAS编号:	83-45-4
化学分子式：	C₂₉H₅₂O
化学分子量：	416.7 g/mol
SMILES：	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	24 alpha-ethyl-5 alpha-cholestan-3 beta-ol 24 alpha-ethyl-5 beta-cholestan-3 alpha-ol beta-sitostanol dihydrositosterol sitostanol

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	10mg	HPLC≥95%	2880	2-8℃	现货	-

回顶

3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 82 85 0 1 0 0 0 0 0999 V2000 -8.4214 0.7569 0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 -0.0001 -0.0890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6620 -1.1150 -0.5751 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0476 -1.0437 0.0764 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6898 0.3387 -0.2715 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1432 0.4759 0.3170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5605 -0.3996 -0.8776 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3218 1.3489 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9812 -0.7274 -0.2247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7447 1.5211 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 -2.3867 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 -2.2048 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -1.9402 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -2.0821 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 1.7845 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -0.0142 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 0.2674 -0.4563 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4608 -0.6511 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 0.5089 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3045 1.8784 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0899 0.6573 -0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0303 -0.2655 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 1.7910 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4028 0.3839 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 0.1812 0.3382 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3548 0.9713 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1590 -1.3279 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1766 2.4758 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5106 0.4479 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -1.6309 2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 -0.9881 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 -1.1349 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 0.3622 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 -0.1728 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 1.4306 -1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 2.2069 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 -0.6720 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 1.6623 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 2.4520 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -3.1781 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 -2.7806 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -3.1594 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9706 -2.2437 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 -2.2721 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 -2.3979 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9734 -2.8927 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 -2.2283 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 1.8537 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3139 2.6639 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 0.0634 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -0.9296 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 0.8264 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 0.0145 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0146 -1.4889 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5897 -0.7685 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 1.4105 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1104 0.5151 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 -0.3501 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4346 2.0221 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7315 2.7799 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1468 0.6571 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 -1.3510 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 -0.0967 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 2.1963 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 2.1062 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 2.2955 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 1.4435 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0883 -0.0530 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3836 0.7409 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 0.6005 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6558 0.8692 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 -1.8025 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -1.8252 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0517 2.7126 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 3.0222 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3108 2.8614 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7368 -0.5989 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4228 1.0220 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2943 0.5340 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7379 -1.3384 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 -2.7060 2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -1.1121 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 69 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 53 1 0 0 0 0 18 21 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 25 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 70 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 71 1 0 0 0 0 27 30 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 30 81 1 0 0 0 0 30 82 1 0 0 0 0

回顶

4. 国际命名与标识

4.1 IUPAC Name

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

4.2 InChl

InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1

4.3 InChlKey

LGJMUZUPVCAVPU-HRJGVYIJSA-N

4.4 Canonical SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C

4.5 lsomeric SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 3.38601 -7.80744 0 0
M  V30 2 C 2.5409 -7.31984 0 0
M  V30 3 C 2.54062 -6.34415 0 0
M  V30 4 C 3.38545 -5.85606 0 0
M  V30 5 C 3.38517 -4.88037 0 0
M  V30 6 C 4.23 -4.39229 0 0
M  V30 7 C 5.07512 -4.87989 0 0
M  V30 8 C 4.22973 -3.4166 0 0
M  V30 9 C 5.07427 -2.92801 0 0
M  V30 10 C 5.07399 -1.95192 0 0
M  V30 11 C 3.38344 -1.9524 0 0
M  V30 12 C 3.38372 -2.9285 0 0
M  V30 13 C 2.53799 -3.41708 0 0
M  V30 14 C 1.69198 -2.92898 0 0
M  V30 15 C 1.6917 -1.95289 0 0
M  V30 16 C 2.53743 -1.4643 0 0
M  V30 17 C 2.53715 -0.487618 0 0
M  V30 18 C 1.69114 0.000482941 0 0
M  V30 19 C 0.845416 -0.488101 0 0
M  V30 20 C 0.845695 -1.46479 0 0
M  V30 21 C 0.000557825 -1.95337 0 0
M  V30 22 C -0.844858 -1.46527 0 0
M  V30 23 C -0.845137 -0.488584 0 0
M  V30 24 C -0 -0 0 0
M  V30 25 O -1.71131 0.0111688 0 0
M  V30 26 C 0.84598 -2.46479 0 0
M  V30 27 C 3.384 -3.9285 0 0
M  V30 28 C 1.69551 -5.85655 0 0
M  V30 29 C 1.69523 -4.88086 0 0
M  V30 30 C 0.850674 -6.34463 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 3 4
M  V30 4 1 3 28
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 7
M  V30 8 1 6 8
M  V30 9 1 8 12
M  V30 10 1 8 9
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 11 16
M  V30 14 1 11 12
M  V30 15 1 12 13
M  V30 16 1 12 27
M  V30 17 1 13 14
M  V30 18 1 14 15
M  V30 19 1 15 20
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 1 17 18
M  V30 23 1 18 19
M  V30 24 1 19 24
M  V30 25 1 19 20
M  V30 26 1 20 21
M  V30 27 1 20 26
M  V30 28 1 21 22
M  V30 29 1 22 23
M  V30 30 1 23 24
M  V30 31 1 23 25
M  V30 32 1 28 29
M  V30 33 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END

回顶

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

回顶

6. 相关药材

中文名称

英文名称

拉丁文名称

回顶

7. 相关靶点

基因靶点

靶点位置

参考文献

回顶

8. 相关疾病

疾病名称

疾病类型