NP-MRD: Browsing natural products

NP-MRD ID
CAS Number Compound Name Species of Origin Chemical Structure Chemical Formula
Average Mass
Monoisotopic Mass NMR Spectra

NP0333354

2,6-Dihydroxypyridine

Not Available

C₅H₅NO₂

111.1000 Da
111.03203 Da

¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)
¹³C NMR Spectrum (1D, 201 MHz, D₂O, simulated)
¹H NMR Spectrum (1D, 600, D₂O, simulated)
¹H NMR Spectrum (1D, 601 MHz, D2O, experimental)
¹³C NMR Spectrum (1D, 202 MHz, D2O, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, D2O, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, D2O, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, D2O, experimental)

NP0333355

2-(2-methylphenyl)propanoic acid

Not Available

C₁₀H₁₂O₂

164.2040 Da
164.08373 Da

¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)
¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)
¹³C NMR Spectrum (1D, 201 MHz, CD₃OD, simulated)
¹H NMR Spectrum (1D, 800, CD₃OD, simulated)
¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹H NMR Spectrum (1D, 801 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 202 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333356

alaspelunin

Not Available

C₂₉H₄₁NO₅

483.6490 Da
483.29847 Da

¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)
¹³C NMR Spectrum (1D, 101 MHz, CDCl₃, simulated)
¹³C NMR Spectrum (1D, 101 MHz, CDCl₃, simulated)
¹H NMR Spectrum (1D, 401 MHz, CDCl3, experimental)
¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 401 MHz, CDCl3, experimental)
[¹H , ¹³C ]-HMQC NMR Spectrum (1D, 401 MHz, CDCl3, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 401 MHz, CDCl3, experimental)
¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)

NP0333358

Propionylcarnitine

Not Available

C₁₀H₂₀NO₄

218.2720 Da
218.13868 Da

¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)
¹³C NMR Spectrum (1D, 201 MHz, D₂O, simulated)
¹H NMR Spectrum (1D, 600.133705802, D₂O, simulated)
¹H NMR Spectrum (1D, 601 MHz, D2O, experimental)
¹³C NMR Spectrum (1D, 202 MHz, D2O, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, D2O, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, D2O, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, D2O, experimental)

NP0333366

Glycerol tritridecanoate

Not Available

C₄₂H₈₀O₆

681.0810 Da
680.59549 Da

¹H NMR Spectrum (1D, 600.133705802, CD₃OD, simulated)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333368

Methyl cyclohexanecarboxylate

Not Available

C₈H₁₄O₂

142.1956 Da
142.09938 Da

¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)
¹³C NMR Spectrum (1D, 201 MHz, CD₃OD, simulated)
¹H NMR Spectrum (1D, 600, CD₃OD, simulated)
¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 202 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333369

Ethyl 2-methylacetoacetate

Not Available

C₇H₁₂O₃

144.1700 Da
144.07864 Da

¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)
¹³C NMR Spectrum (1D, 201 MHz, CD₃OD, simulated)
¹H NMR Spectrum (1D, 600, CD₃OD, simulated)
¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 202 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333370

Ethyl 3-indoleacetate

Not Available

C₁₂H₁₃NO₂

203.2371 Da
203.09463 Da

¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)
¹³C NMR Spectrum (1D, 201 MHz, CD₃OD, simulated)
¹H NMR Spectrum (1D, 600, CD₃OD, simulated)
¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 202 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333371

Ethyl maltol

Not Available

C₇H₈O₃

140.1366 Da
140.04734 Da

¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)
¹³C NMR Spectrum (1D, 201 MHz, CD₃OD, simulated)
¹H NMR Spectrum (1D, 600, CD₃OD, simulated)
¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 202 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333398

8-dichlororugulovasines B

Not Available

C₁₆H₁₅ClN₂O₂

302.7600 Da
302.08221 Da

¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333399

2,8-dichlororugulovasines A

Not Available

C₁₆H₁₄Cl₂N₂O₂

337.2000 Da
336.04323 Da

¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333400

2,8-dichlororugulovasines B

Not Available

C₁₆H₁₄Cl₂N₂O₂

337.2000 Da
336.04323 Da

¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333401

Glycylsarcosine

Not Available

C₅H₁₀N₂O₃

146.1460 Da
146.06914 Da

¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)
¹³C NMR Spectrum (1D, 201 MHz, D₂O, simulated)
¹H NMR Spectrum (1D, 601 MHz, D2O, experimental)
¹³C NMR Spectrum (1D, 202 MHz, D2O, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, D2O, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, D2O, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, D2O, experimental)

NP0333402

Glycerol tributanoate

Not Available

C₁₅H₂₆O₆

302.3633 Da
302.17294 Da

¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)
¹³C NMR Spectrum (1D, 201 MHz, CD₃OD, simulated)
¹H NMR Spectrum (1D, 600.133705802, CD₃OD, simulated)
¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 202 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333403

Brevianamide-E1

Not Available

C₂₁H₂₅N₃O₄

383.4480 Da
383.18451 Da

¹H NMR Spectrum (1D, 600.314502325, C3D6O, simulated)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹³C NMR Spectrum (1D, 151 MHz, C3D6O, experimental)
[¹H , ¹H ]-NOESY NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹H NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, C3D6O, experimental)

NP0333404

Brevianamide-E2

Not Available

C₂₁H₂₅N₃O₄

383.4480 Da
383.18451 Da

¹³C NMR Spectrum (1D, 151 MHz, C3D6O, simulated)
¹H NMR Spectrum (1D, 600 MHz, C3D6O, simulated)
¹H NMR Spectrum (1D, 600 MHz, C2D6OS, simulated)
¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, simulated)
¹H NMR Spectrum (1D, 600.314502325, C2D6OS, simulated)
¹H NMR Spectrum (1D, 600.314502325, C3D6O, simulated)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹³C NMR Spectrum (1D, 151 MHz, C3D6O, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, C2D6OS, experimental)
¹H NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹H ]-NOESY NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹H NMR Spectrum (1D, 601 MHz, C2D6OS, experimental)
¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, C2D6OS, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, C2D6OS, experimental)

NP0333405

Brevianamide-E-S-6

Not Available

C₂₂H₂₇N₃O₄

397.4750 Da
397.20016 Da

¹H NMR Spectrum (1D, 600.314502325, C3D6O, simulated)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹³C NMR Spectrum (1D, 151 MHz, C3D6O, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹H ]-NOESY NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹³C NMR Spectrum (1D, 151 MHz, C3D6O, experimental)
¹H NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹H NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, C3D6O, experimental)

NP0333406

Brevianamide-E-S-7

Not Available

C₂₃H₂₉N₃O₅

427.5010 Da
427.21072 Da

¹H NMR Spectrum (1D, 600.314502325, C3D6O, simulated)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹³C NMR Spectrum (1D, 151 MHz, C3D6O, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹³C NMR Spectrum (1D, 151 MHz, C3D6O, experimental)
¹H NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹H NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)

NP0333407

Brevianamide-E-S-8

Not Available

C₂₃H₂₉N₃O₅

427.5010 Da
427.21072 Da

¹³C NMR Spectrum (1D, 151 MHz, C3D6O, simulated)
¹³C NMR Spectrum (1D, 151 MHz, C3D6O, simulated)
¹H NMR Spectrum (1D, 600 MHz, C3D6O, simulated)
¹H NMR Spectrum (1D, 600 MHz, C3D6O, simulated)
¹H NMR Spectrum (1D, 600.314502325, C3D6O, simulated)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹³C NMR Spectrum (1D, 151 MHz, C3D6O, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹³C NMR Spectrum (1D, 151 MHz, C3D6O, experimental)
¹H NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
¹H NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, C3D6O, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, C3D6O, experimental)

NP0333411

Lilial

Not Available

C₁₄H₂₀O

204.3130 Da
204.15142 Da

¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 202 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333413

Methyl 3-aminopyrazine-2-carboxylate

Not Available

C₆H₇N₃O₂

153.1410 Da
153.05383 Da

¹H NMR Spectrum (1D, 600.133705802, CD₃OD, simulated)
¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 202 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333414

Methyl 4-tert-butylphenylacetate

Not Available

C₁₃H₁₈O₂

206.2808 Da
206.13068 Da

¹H NMR Spectrum (1D, 600, CD₃OD, simulated)
¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 202 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)

NP0333415

Menthyl lactate

Not Available

C₁₃H₂₄O₃

228.3279 Da
228.17254 Da

¹H NMR Spectrum (1D, 600, CD₃OD, simulated)
¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
¹³C NMR Spectrum (1D, 202 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HMBC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹H ]-COSY NMR Spectrum (1D, 601 MHz, CD3OD, experimental)
[¹H , ¹³C ]-HSQC NMR Spectrum (1D, 601 MHz, CD3OD, experimental)