Current usage is:
Registered Users: 2391
Structures: 271631
Spectra: Measured 68119, calculated 396582
Username:
Password:
Use cookies for persistant login
Create New Account
(Only necessary for
contributing data)
Forgot password?
Impressum
Problems using nmrshiftdb2?
See our
tips on browsers to use
!
Home
Search
Results
Quick Check
Predict
Assignment
Submit
Review
Help
Search Results
You did not do a search!
Bookmarks
You could bookmark structures if you were logged in!
Details
This molecule without stereoconfiguration:
This molecule with other stereoconfigurations:
General
NMReDATA_chemie koeln_Classics in Spectroscopy/Deuteriumoxide (D2O)
Spectral Data
Additional Data
Download
Molecule
40265337
Chemical name(s)
(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid; Shikimic acid
Chemical formula
C
7
H
10
O
5
Molecular weight
174.152
Number of double bond equivalents (DBEs)
3.0
Number of all rings, size of smallest set of smallest rings
1, 1
Canonical name(s)
O=C(O)C1=CC(O)C(O)C(O)C1
(SMILES)
C1([H])=C(C([H])([H])C([H])(C(... (truncated)
(chiral SMILES)
InChI=1S/C7H10O5/c8-4-1-3(7(11... (truncated)
(INChI)
JXOHGGNKMLTUBP-ZLUOBGJFSA-N (InChI Key)
InChI=1/C7H2O5/c8-4-1-3(7(11)1... (truncated)
(InChI with fixed H layer)
CAS-Number
138-59-0
Additional information
wikidata
;
Links from Unichem:
PubChem ('Thomson Pharma' subset)
;
SureChEMBL
;
ZINC
;
Nikkaji
;
Mcule
;
PubChem Compounds
Molecule keywords
DOI
13C Spectrum
60026549 Rating: 10
Type
13C
Prediction conditions
Program
ACD/Labs C+H NMR Predictors and DB, 2020.1.0
Literature
Additional comments
ID: 6412; SMILES_ID: Q105136690_30803; multplicities generated from proton count
Additional information
Spectrum categories
acd_lotusv7
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
Prediction 0
acd_lotusv7
1
S
172.9
169.9
2
D
140.0
137.0
3
S
132.5
129.6
4
D
73.8
70.9
5
D
69.3
65.6
6
D
68.5
66.3
7
T
33.1
30.2
Report incorrect data
Copy molecule link
nmrshiftdb2 (V. 1.4.15, nmrshiftdb.nmr.uni-koeln.de, currently 803 users, 5174925 since 2010-12-14 23:09:00.0) ©
NMRShiftDB project
2002-2010, © Stefan Kuhn 2010 - 2019.
Credits