3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
2.7292 -1.7343 -1.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0714 1.6147 0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1881 0.2586 -1.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0911 -1.7391 -0.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 1.1588 0.4380 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9388 1.0762 -0.6489 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1702 -0.0134 1.4466 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1973 -0.6576 0.5287 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1725 -0.7330 1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6007 1.2257 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 -0.1997 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3143 -0.9187 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3896 0.0563 0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6597 -1.2956 -0.7688 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2151 0.7948 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 2.3417 -1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 -1.1701 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 0.5315 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2361 -0.5966 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 2.0763 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4722 0.3948 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6295 -0.2638 2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9940 -1.7793 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 2.1913 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6036 1.1805 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 -0.0184 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1522 -0.5204 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9797 -1.6003 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6745 -1.5460 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0421 -2.1746 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 2.4582 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9170 2.3269 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 3.2343 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5378 -2.2495 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -0.6802 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3360 -0.9664 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8755 -0.3038 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0199 1.2850 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7264 0.9801 2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3335 -2.1234 -2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7503 -0.1486 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 40 1 0 0 0 0
2 15 2 0 0 0 0
3 19 1 0 0 0 0
3 41 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,2S,4S,6R,8S,9R)-9-hydroxy-1,4,8-trimethyl-11-oxotricyclo[6.2.1.02,6]undecane-4-carboxylic acid
4.2 InChI
InChI=1S/C15H22O4/c1-13(12(18)19)4-8-5-15(3)10(16)7-14(2,11(15)17)9(8)6-13/h8-10,16H,4-7H2,1-3H3,(H,18,19)/t8-,9-,10+,13-,14-,15-/m0/s1
4.3 InChIKey
LMJURNPIDVRJOJ-LWLBBTHZSA-N
4.4 Canonical SMILES
C[C@@]1(C[C@H]2C[C@]3([C@@H](C[C@@]([C@H]2C1)(C3=O)C)O)C)C(=O)O
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)
