CAS号:79902-63-9-辛伐他汀 - Simvastatin-科华智慧

1. 主信息

英文名:	Simvastatin
中文名:	辛伐他汀
CAS编号:	79902-63-9
化学分子式：	C₂₅H₃₈O₅
化学分子量：	418.6 g/mol
SMILES：	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
来源：	合成化合物
结构类型：	-
其它名称或标识：	MK 733 MK-733 MK733 Simvastatin Synvinolin

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	20mg	HPLC≥97.5%	120	-20℃	现货	-
科华智慧	200mg	HPLC≥97.5%	720	-20℃	现货	-
科华智慧	1ml	1000μg/ml in acetonitrile	312	-20℃	现货	-
科华智慧	250mg	97%	24	-20℃	现货	-
科华智慧	1g	97%	32	-20℃	现货	-
科华智慧	5g	97%	72	-20℃	现货	-
科华智慧	25g	97%	224	-20℃	现货	-
科华智慧	100g	97%	784	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 68 70 0 1 0 0 0 0 0999 V2000 2.0116 -0.6918 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 0.4901 0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -2.4480 -0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -2.2230 1.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 0.7153 2.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 1.6344 0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1863 1.4685 -0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8174 0.3016 1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2405 2.8400 -1.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5322 2.3703 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 0.7189 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 0.4859 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 1.0766 1.1408 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8158 2.1060 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 0.4805 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 3.6279 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 3.3923 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 3.7111 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -0.2860 -0.3662 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0896 -0.0072 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 -0.5594 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -1.9297 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -1.1849 -0.7542 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5721 -2.9027 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0653 -0.2746 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 0.3108 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -3.0654 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -4.2618 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -2.3355 -1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -3.5601 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 2.2783 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 0.8606 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -0.0445 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 2.6500 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 1.2574 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -0.2625 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 1.2126 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -0.3908 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 1.5751 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.6596 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 1.4313 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 -0.0763 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 4.4236 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 3.9943 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 3.2542 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 4.6823 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 3.9068 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 -1.2320 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -0.9338 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 -0.2031 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 0.3456 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 -1.2280 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 0.3750 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 -1.3616 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 0.5743 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7705 -0.8300 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 -2.1033 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -3.7583 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -4.1654 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -4.9888 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 -4.6825 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -2.2950 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -1.3401 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 -2.9829 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 -3.0099 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -4.5678 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 -2.8941 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -3.5987 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 65 1 0 0 0 0 4 22 2 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

4.2 InChl

InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1

4.3 InChlKey

RYMZZMVNJRMUDD-HGQWONQESA-N

4.4 Canonical SMILES

CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C

4.5 lsomeric SMILES

CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C

4.6 SDF文件

补充中

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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