3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
0.0498 -0.1191 0.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 -1.7217 -0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 0.3938 2.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 -1.6063 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7288 1.5452 -0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6889 -0.5219 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6902 1.7704 -0.7566 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 -0.3036 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4029 0.3108 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 0.1580 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 0.1654 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2118 -0.2058 1.3975 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9645 -0.1900 -1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6985 0.1909 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8904 0.7119 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 0.1036 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3214 0.7323 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6958 0.2349 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9181 -1.1150 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7745 1.1143 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2192 -1.5856 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0754 0.6437 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2978 -0.7062 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4460 1.4088 0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2433 -0.2911 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8036 1.2434 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5265 1.2531 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8369 -0.2900 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 -1.2892 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 0.2370 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6906 -1.9920 -0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2447 0.0348 3.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 -1.8971 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6431 1.8886 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2395 -0.8340 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 1.6854 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1114 -1.8394 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6200 2.1699 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3934 -2.6375 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9155 1.3283 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3109 -1.0728 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 13 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 34 1 0 0 0 0
6 14 2 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,3,5-trihydroxy-4-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
4.2 InChI
InChI=1S/C16H18O7/c17-11-8-16(22,15(20)21)9-12(18)14(11)23-13(19)7-6-10-4-2-1-3-5-10/h1-7,11-12,14,17-18,22H,8-9H2,(H,20,21)/b7-6+
4.3 InChIKey
CLDAKARZYFIUGC-VOTSOKGWSA-N
4.4 Canonical SMILES
C1C(C(C(CC1(C(=O)O)O)O)OC(=O)C=CC2=CC=CC=C2)O
4.5 Isomeric SMILES
C1C(C(C(CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC=CC=C2)O
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)
