CAS号:2034-72-2-3,5-二烯-7-羰基-谷甾烷 - Stigmasta-3,5-dien-7-one-科华智慧

1. 主信息

英文名:	Stigmasta-3,5-dien-7-one
中文名:	3,5-二烯-7-羰基-谷甾烷
CAS编号:	2034-72-2
化学分子式：	C₂₉H₄₆O
化学分子量：	410.7 g/mol
SMILES：	CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)C)C)C(C)C
来源：	-
结构类型：	N/A
其它名称或标识：	stigmasta-3,5-dien-7-one

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 76 79 0 1 0 0 0 0 0999 V2000 2.3299 2.9758 0.9398 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0648 -0.7073 0.7799 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6382 0.6647 0.6456 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5395 -0.2504 0.6778 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1655 0.5598 0.7678 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6977 -0.4095 -0.3322 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4062 -1.5958 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 1.5424 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 1.0189 1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -1.7581 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 -0.5602 -0.2570 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5989 -1.2737 1.0614 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2039 -1.4228 2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 1.9127 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 0.8361 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 -1.3609 -1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 -0.6475 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7071 -1.2894 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 1.9466 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 -2.5294 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2927 -1.3889 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 0.9496 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3718 -0.0496 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 -0.0560 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7463 0.6629 -0.5150 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9259 -0.2604 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9490 1.2716 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0706 -1.4913 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2731 0.4592 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 2.2509 -2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 1.0754 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 0.0580 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 0.2021 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 0.0735 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 -1.1639 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -2.6044 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 2.6017 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 1.4477 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 0.8131 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 1.7735 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 -2.3875 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -2.3147 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 -1.5763 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -1.5622 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -0.8705 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 -2.4208 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 -0.9190 -2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -2.3980 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 -1.4291 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 0.1289 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 -1.3271 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -0.7942 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 -2.3255 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 2.9252 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -3.2044 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -2.2955 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 -3.1105 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5484 -1.7104 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7254 -2.1281 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 1.9005 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 -0.8231 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 0.6994 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 0.0943 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 1.5002 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7101 -0.6199 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 0.4791 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9044 1.8070 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1532 -2.0856 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3421 -1.2177 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8616 -2.1477 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0224 -0.1932 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6555 0.7561 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1850 1.3568 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 3.0075 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 2.7675 -3.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9197 1.7421 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 31 1 0 0 0 0 4 9 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 14 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 20 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 13 46 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 2 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

4.2 InChl

InChI=1S/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h8,10,18-21,23-25,27H,7,9,11-17H2,1-6H3/t20-,21-,23-,24+,25+,27+,28+,29-/m1/s1

4.3 InChlKey

LCFUUGFUQQAYMY-CJAQKTMASA-N

4.4 Canonical SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC=C4)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]2C(=O)C=C4[C@@]3(CCC=C4)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 O 3.40303 0.0126369 0 0
M  V30 19 C 1.69114 0.000482941 0 0
M  V30 20 C 0.845416 -0.488101 0 0
M  V30 21 C 0.845695 -1.46479 0 0
M  V30 22 C 0.000557825 -1.95337 0 0
M  V30 23 C -0.844858 -1.46527 0 0
M  V30 24 C -0.845137 -0.488584 0 0
M  V30 25 C -0 -0 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 21
M  V30 20 1 15 16
M  V30 21 1 16 17
M  V30 22 2 17 18
M  V30 23 1 17 19
M  V30 24 2 19 20
M  V30 25 1 20 25
M  V30 26 1 20 21
M  V30 27 1 21 22
M  V30 28 1 21 26
M  V30 29 1 22 23
M  V30 30 1 23 24
M  V30 31 2 24 25
M  V30 32 1 28 29
M  V30 33 1 28 30
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
麻风树	Leprous Tree	Jatropha curcas

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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