3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
0.0609 -1.5102 -1.3054 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 1.1237 -0.7052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 -0.4962 -1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8355 1.4504 0.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4011 2.5066 0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0988 3.2534 -0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8800 -0.7835 -1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 0.8017 2.4103 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 -1.7929 0.1097 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4302 -0.5158 0.9084 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6277 -2.1588 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5475 0.6827 0.6563 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5156 -0.8859 0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0094 0.3101 0.9570 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8643 -2.9749 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8982 -0.2102 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 -0.7156 2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 -2.6827 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 -2.7176 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 -3.2738 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7565 -1.2563 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 1.1018 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1057 -0.9953 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7491 1.3104 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6072 0.3107 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7912 2.4376 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0000 -2.1055 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8389 -0.4909 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 1.5688 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8549 0.9439 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6761 2.2741 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6911 2.7544 -2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7611 -0.0658 -3.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6966 2.8016 1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2718 1.5140 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5155 -1.1295 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 0.0751 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5327 -3.8783 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8883 -3.2402 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1490 -1.5891 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 0.1441 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 -0.7803 2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9550 -3.3655 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3461 -2.9385 -1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 -1.9782 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8666 -3.1390 1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 -3.5354 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2225 -3.4501 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0248 -3.0201 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6398 -4.2254 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 -2.3456 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8154 1.9344 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5904 -2.5896 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9974 -1.7456 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1364 -2.8488 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7752 0.4946 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3240 3.1382 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 2.0644 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0531 3.7713 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3517 2.6889 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9772 -0.6272 -3.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 -0.2824 -3.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 1.0073 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 2.7311 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5778 2.8884 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0703 3.6853 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 51 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
6 26 2 0 0 0 0
7 28 2 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 22 2 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
25 30 1 0 0 0 0
26 32 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,2S,3S,4aR,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate
4.2 InChI
InChI=1S/C26H32O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11-12,21-23,30H,8,10H2,1-7H3/t21-,22+,23-,25-,26+/m0/s1
4.3 InChIKey
XOTNHMCJXKGKCN-RPEQPCMISA-N
4.4 Canonical SMILES
CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H]([C@H]([C@H](C3(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)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)
