CAS号:28649-59-4-千金子甾醇 - Euphorbiasteroid-科华智慧

1. 主信息

英文名:	Euphorbiasteroid
中文名:	千金子甾醇
CAS编号:	28649-59-4
化学分子式：	C₃₂H₄₀O₈
化学分子量：	552.7 g/mol
SMILES：	CC1CC2(C(C1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)C=C(C2=O)C)CO4)OC(=O)C)OC(=O)C
来源：	续随子
结构类型：	二萜类
其它名称或标识：	euphorbiasteroid

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	20mg	HPLC≥98%	153	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	704	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 80 84 0 1 0 0 0 0 0999 V2000 0.6625 -1.8189 -1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 -1.9748 1.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 1.4773 -0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 0.5727 0.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 2.9633 1.8597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 -2.8797 2.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 3.6233 -0.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 0.3276 1.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 -1.8766 -0.9935 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4021 -1.0370 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7287 -0.8252 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9717 -1.7327 -1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -1.4007 -0.8383 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7268 -2.4011 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 0.3799 1.1509 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6303 -1.0439 0.6406 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0531 1.6200 0.5524 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7269 -1.7270 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3256 0.0209 -2.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 0.3775 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -0.6881 -1.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 0.7903 1.3111 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0421 2.2808 1.6515 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0344 2.7780 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 0.7904 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 1.8998 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3365 3.0718 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 0.1958 2.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 -2.8349 2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 2.5621 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 0.3503 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 -3.7418 2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 2.2682 -2.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 0.1394 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -0.1500 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 0.8986 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8145 -1.4665 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6533 0.6308 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1807 -1.7342 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1001 -0.6854 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -2.9155 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 -1.1878 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 -2.2226 -2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7384 -0.6949 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 -3.0557 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3043 -3.0646 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 0.3388 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -1.2070 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5351 -1.0064 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7956 -2.4846 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9107 -2.2317 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 0.4450 -2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9954 0.8509 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 -0.3840 -3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 0.9755 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 0.2716 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 -0.8196 -2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 0.2373 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 2.3813 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 3.0064 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 3.7121 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 2.6872 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 4.1205 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 3.0609 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2631 0.8469 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0713 -0.7948 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 0.0830 3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -3.1505 3.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -4.4240 3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1139 -4.3328 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 2.8705 -3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 2.5130 -3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 1.2156 -3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 1.0379 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -0.6946 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 1.9285 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 -2.2918 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3692 1.4473 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5288 -2.7590 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1638 -0.8939 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 22 1 0 0 0 0 4 31 1 0 0 0 0 5 26 2 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 24 1 0 0 0 0 17 26 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 25 2 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 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 28 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 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 78 1 0 0 0 0 39 40 1 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate

4.2 InChl

InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29-,31+,32+/m0/s1

4.3 InChlKey

SDGDWRYYHQOQOJ-XXMLZKCSSA-N

4.4 Canonical SMILES

CC1CC2(C(C1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)C=C(C2=O)C)CO4)OC(=O)C)OC(=O)C

4.5 lsomeric SMILES

C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)[C@@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)CO4)OC(=O)C)OC(=O)C

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 40 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.88247 -4.12917 0 0
M  V30 2 C 0.12672 -3.47431 0 0
M  V30 3 C -0.847292 -3.7008 0 0
M  V30 4 C -1.36369 -2.84445 0 0
M  V30 5 C -0.708829 -2.0887 0 0
M  V30 6 C 0.212295 -2.47797 0 0
M  V30 7 O 1.06864 -1.96158 0 0
M  V30 8 C 1.94403 -2.445 0 0
M  V30 9 O 1.96307 -3.44482 0 0
M  V30 10 C 2.80038 -1.9286 0 0
M  V30 11 C 3.67577 -2.41202 0 0
M  V30 12 C 4.53212 -1.89562 0 0
M  V30 13 C 5.40751 -2.37905 0 0
M  V30 14 C 5.42654 -3.37887 0 0
M  V30 15 C 4.5702 -3.89526 0 0
M  V30 16 C 3.69481 -3.41184 0 0
M  V30 17 C -0.566514 -1.09888 0 0
M  V30 18 C -0.981929 -0.189251 0 0
M  V30 19 C -1.82318 0.35139 0 0
M  V30 20 C -2.82318 0.35139 0 0
M  V30 21 C -3.66444 -0.189251 0 0
M  V30 22 C -4.07985 -1.09888 0 0
M  V30 23 C -4.65991 -0.284307 0 0
M  V30 24 C -5.23996 0.530269 0 0
M  V30 25 C -5.65538 -0.379363 0 0
M  V30 26 C -3.93754 -2.0887 0 0
M  V30 27 C -3.28268 -2.84445 0 0
M  V30 28 C -2.32318 -3.12619 0 0
M  V30 29 O -2.32318 -4.12619 0 0
M  V30 30 C -3.82332 -3.68571 0 0
M  V30 31 C -0.654861 0.75575 0 0
M  V30 32 O -0 -0 0 0
M  V30 33 O 0.423308 -0.956568 0 0
M  V30 34 C 0.79497 -0.0282005 0 0
M  V30 35 O 1.78479 0.114114 0 0
M  V30 36 C 0.176811 0.757853 0 0
M  V30 37 O -1.84821 -1.96967 0 0
M  V30 38 C -2.84805 -1.95189 0 0
M  V30 39 O -3.33257 -1.07711 0 0
M  V30 40 C -3.36337 -2.80889 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 6
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 28
M  V30 6 1 4 5
M  V30 7 1 4 37
M  V30 8 1 5 6
M  V30 9 1 5 17
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 2 8 9
M  V30 13 1 8 10
M  V30 14 1 10 11
M  V30 15 1 11 16
M  V30 16 2 11 12
M  V30 17 1 12 13
M  V30 18 2 13 14
M  V30 19 1 14 15
M  V30 20 2 15 16
M  V30 21 1 17 18
M  V30 22 1 17 33
M  V30 23 1 18 32
M  V30 24 1 18 19
M  V30 25 1 18 31
M  V30 26 1 19 20
M  V30 27 1 20 21
M  V30 28 1 21 23
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 1 22 26
M  V30 32 1 23 24
M  V30 33 1 23 25
M  V30 34 2 26 27
M  V30 35 1 27 28
M  V30 36 1 27 30
M  V30 37 2 28 29
M  V30 38 1 31 32
M  V30 39 1 33 34
M  V30 40 2 34 35
M  V30 41 1 34 36
M  V30 42 1 37 38
M  V30 43 2 38 39
M  V30 44 1 38 40
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