CAS No.: 79902-63-9 — Simvastatin (辛伐他汀)

1. Primary Information

English name:	Simvastatin
CAS No.:	79902-63-9
Molecular formula:	C₂₅H₃₈O₅
Molecular weight:	418.6 g/mol
SMILES:	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
Structural class:
Other identifiers:	MK 733 MK-733 MK733 Simvastatin Synvinolin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥97.5%	120	-20℃	in stock	-
Kehua Intelligence	200mg	HPLC≥97.5%	720	-20℃	in stock	-
Kehua Intelligence	1ml	1000μg/ml in acetonitrile	312	-20℃	in stock	-
Kehua Intelligence	250mg	97%	24	-20℃	in stock	-
Kehua Intelligence	1g	97%	32	-20℃	in stock	-
Kehua Intelligence	5g	97%	72	-20℃	in stock	-
Kehua Intelligence	25g	97%	224	-20℃	in stock	-
Kehua Intelligence	100g	97%	784	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-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

4. International Nomenclature & Identifiers

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 InChI

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 InChIKey

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 Isomeric 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

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)