CAS No.: 76-25-5 — Triamcinolone Acetonide (曲安奈德)

1. Primary Information

English name:	Triamcinolone Acetonide
CAS No.:	76-25-5
Molecular formula:	C₂₄H₃₁FO₆
Molecular weight:	434.5 g/mol
SMILES:	CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C
Structural class:
Other identifiers:	Acetonide, Triamcinolone Azmacort Cinonide Kenacort A Kenalog

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	112	2-8℃	in stock	-
Kehua Intelligence	1.2ml	100μg/ml in methanol	208	2-8℃	in stock	-
Kehua Intelligence	1.2ml	1000μg/ml in methanol	624	2-8℃	in stock	-
Kehua Intelligence	1g	98%	144	2-8℃	in stock	-
Kehua Intelligence	5g	98%	432	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 62 66 0 1 0 0 0 0 0999 V2000 1.5886 0.4227 -1.0783 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 0.6258 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 2.1967 0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 -2.7860 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.9043 0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 -2.5348 -1.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 1.0314 -1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.6820 0.4347 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5671 0.5920 0.7463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8800 0.2984 1.1662 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7639 -0.0396 0.1386 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6048 -0.4536 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9017 1.0724 1.1819 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4767 1.3801 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -1.3850 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -1.6892 -0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1315 -0.7066 0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6098 1.6058 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -1.6438 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 1.3769 1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 1.9030 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 -1.0170 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.6436 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -1.6920 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -1.3051 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 -2.1367 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 1.8921 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 2.9702 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 1.1958 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -0.7594 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 0.5283 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 1.1933 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -0.3286 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 0.8354 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 1.0185 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 2.4512 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -0.7600 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -2.3326 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -2.0104 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 2.0713 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 2.3232 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 -1.2281 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 -2.5967 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 -1.8830 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 0.8016 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 2.3467 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 -1.4948 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -2.7365 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 -1.6288 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -2.2674 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -3.4259 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 -3.0003 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -1.8178 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 1.6266 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 1.1566 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 2.8654 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 3.0021 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 2.7648 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 3.9670 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 2.1589 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -1.2494 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -1.7832 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 51 1 0 0 0 0 5 22 2 0 0 0 0 6 26 1 0 0 0 0 6 62 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

4.2 InChI

InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1

4.3 InChIKey

YNDXUCZADRHECN-JNQJZLCISA-N

4.4 Canonical SMILES

CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C

4.5 Isomeric SMILES

C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O

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)