3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
0.1575 -1.0202 0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6626 -0.8880 -0.1617 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1366 -0.6116 0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0906 1.3459 -0.4232 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3929 1.4642 -0.8019 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1695 1.8726 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7970 2.7630 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0876 2.7109 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5763 -0.0938 -0.6241 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1740 0.2409 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 -0.9117 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 -0.2329 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 0.2252 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2542 -2.0264 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9733 -0.0383 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5231 -0.5542 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 -0.8950 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6449 -2.0173 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3419 -0.1652 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8918 -0.6814 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8011 -0.4868 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 2.0283 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4989 1.5650 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 1.0721 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0728 2.4780 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 3.6189 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 2.9019 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 2.2258 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 3.7128 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4025 -0.3924 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1045 1.0919 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7454 -2.9098 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6279 0.2150 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8361 -0.7105 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 -2.8936 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0400 -0.0107 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2437 -0.9320 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0039 -1.7409 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6167 -0.4436 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 38 1 0 0 0 0
3 21 1 0 0 0 0
3 39 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
4.2 InChI
InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1
4.3 InChIKey
XIESSJVMWNJCGZ-VKJFTORMSA-N
4.4 Canonical SMILES
C1CC2C(C1)C3=C(C=CC(=C3)O)OC2C4=CC=C(C=C4)O
4.5 Isomeric SMILES
C1C[C@H]2[C@@H](C1)C3=C(C=CC(=C3)O)O[C@H]2C4=CC=C(C=C4)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)
