3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-0.7018 -1.2534 2.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8766 -2.6015 -1.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5649 0.1134 2.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 2.8419 -0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4549 2.2693 -0.6934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1534 0.5921 0.4622 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7510 -0.4417 -0.5674 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2613 -0.2972 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 -1.8705 -0.1468 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7248 2.0079 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1468 -1.7747 0.8752 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2555 0.0740 1.9386 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3774 0.5180 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6001 1.1995 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 2.0572 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 -0.7817 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3018 -0.9100 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 -1.0105 -2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2408 1.5456 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 -1.0599 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0958 -0.0273 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5988 1.2667 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5479 -0.3207 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2270 -0.7960 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7959 -1.3406 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -0.2238 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1201 -2.4216 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3006 2.4643 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4650 2.6544 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 -2.7541 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 0.7291 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6701 1.3250 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0727 1.5847 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7818 1.7502 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5181 3.0953 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3207 -0.7395 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2588 -0.4824 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1857 -1.9939 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4902 -0.8564 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7844 -0.6286 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 -2.0909 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 -2.0678 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 -3.4791 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4859 0.2533 3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0804 0.5899 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5965 3.4301 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9604 2.9582 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8344 -1.7602 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 -0.0690 1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3057 -0.9121 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3851 -2.3271 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8700 -1.4629 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3369 -1.0051 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 43 1 0 0 0 0
3 12 1 0 0 0 0
3 44 1 0 0 0 0
4 19 1 0 0 0 0
4 46 1 0 0 0 0
5 22 1 0 0 0 0
5 47 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,8R,9R,10S,15S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4,9,15-tetrol
4.2 InChI
InChI=1S/C20H28O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-18,21-24H,5-7H2,1-4H3/t15-,16+,17-,18-,20-/m0/s1
4.3 InChIKey
BIRAIVMEZFVLJK-STEXWYFWSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C(O3)O)O)O)O
4.5 Isomeric SMILES
CC(C)C1=C(C(=C2C(=C1)[C@@H]3[C@@H]([C@@H]4[C@@]2(CCCC4(C)C)[C@H](O3)O)O)O)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)
