CAS No.: 56985-40-1 — 9,11-Methanoepoxy PGH2 (U-46619)

1. Primary Information

English name:	9,11-Methanoepoxy PGH2
CAS No.:	56985-40-1
Molecular formula:	C₂₁H₃₄O₄
Molecular weight:	350.5 g/mol
SMILES:	CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O
Structural class:
Other identifiers:	(15S)-Hydroxy-11 alpha, 9 alpha-(epoxymethano)prosta-5Z, 13E-dienoic Acid (15S)hydroxy-9alpha,11alpha-(epoxymethano)prosta-5,13-dienoic acid 11 alpha,9 alpha Epoxymethano PGH2 11 alpha,9 alpha-Epoxymethano PGH2 15-Hydroxy-11 alpha,9 alpha-(epoxymethano)prosta-5,13-dienoic Acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1mg	98%，10mg/ml乙酸甲酯溶液	1360	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 59 60 0 1 0 0 0 0 0999 V2000 4.6050 0.5120 -0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 4.8389 -0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -2.2776 -2.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -0.9900 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -0.7147 0.8709 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2161 -0.4421 0.4429 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3285 0.9294 -0.2779 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7992 1.3023 0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0908 0.6652 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -0.8243 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -1.5272 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 1.9347 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 -2.9006 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 2.5711 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 3.5838 -0.0038 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4911 -3.3775 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 3.2214 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -2.5779 1.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 2.1199 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -3.1978 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 1.7004 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1449 -3.3797 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5452 0.6514 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9592 0.2628 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 -2.0838 -1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 -1.5261 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 -0.3369 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 0.7985 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 2.3631 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 0.7098 1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 1.0510 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 -1.5405 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 -1.0640 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 -1.1878 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -1.6294 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 2.1557 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -3.5639 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 2.3620 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 3.7351 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 -4.3936 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 4.1179 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 2.9248 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -1.5375 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 -2.5270 2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 2.4704 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 1.2382 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 5.0933 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 -4.1763 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -2.5647 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 2.5887 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 1.3157 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 1.0451 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -0.2414 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 -3.8424 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -4.0564 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3590 -0.4850 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9745 -0.1647 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6252 1.1314 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -1.4413 -3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 47 1 0 0 0 0 3 25 1 0 0 0 0 3 59 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(Z)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid

4.2 InChI

InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1

4.3 InChIKey

LQANGKSBLPMBTJ-BRSNVKEHSA-N

4.4 Canonical SMILES

CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O

4.5 Isomeric SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)CO2)O

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)