3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-1.7662 0.7481 -1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4601 -1.8290 -0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0548 3.3665 -0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1153 -2.6599 -0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9839 2.5331 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2149 -1.6401 1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2483 -2.9330 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1513 -3.5085 0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 1.4199 0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9565 0.5122 -0.1960 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5443 1.1362 -0.0503 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4891 0.8646 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9585 -0.3807 0.0598 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5705 -0.9802 0.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2664 2.9301 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1515 -1.3055 -0.4943 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7119 2.4024 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7145 3.2300 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6630 2.0702 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8318 1.1185 2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 -0.7042 -0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4495 0.2712 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0201 0.3367 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9538 1.6582 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2871 0.4336 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 -1.8987 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6277 0.5650 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 -3.0694 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 1.8552 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6055 -3.8425 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 -2.7002 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 1.3536 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0742 -0.6061 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6538 -1.2234 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6139 3.5420 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1364 -1.2932 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7261 2.6534 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6597 2.7268 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 4.2896 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 3.0762 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 1.9990 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4638 3.1142 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7588 1.3437 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 1.7410 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5808 0.0817 2.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1466 -0.9341 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5309 -0.8152 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1670 0.5497 -2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4688 0.6525 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 -0.7323 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1082 0.4665 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6179 0.8626 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1178 -0.0153 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2518 4.3180 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1462 -2.6964 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2436 -0.1833 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 2.4162 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6829 -4.8675 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2278 -3.8782 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5954 -3.3813 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9685 -2.3669 3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8190 -2.9284 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 -3.5881 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 53 1 0 0 0 0
2 14 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 54 1 0 0 0 0
4 16 1 0 0 0 0
4 55 1 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 26 1 0 0 0 0
6 31 1 0 0 0 0
7 26 2 0 0 0 0
8 28 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
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 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
19 24 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl (1S,4aR,5S,6R,6aR,7S,11aS,11bS)-5-acetyloxy-1,4a,6-trihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
4.2 InChI
InChI=1S/C23H32O8/c1-11(24)31-19-18(26)17-13(10-14-12(7-9-30-14)16(17)20(27)29-5)22(4)15(25)6-8-21(2,3)23(19,22)28/h7,9,13,15-19,25-26,28H,6,8,10H2,1-5H3/t13-,15-,16+,17+,18+,19-,22-,23+/m0/s1
4.3 InChIKey
JIKAOWSAQOJBMZ-DHUJPDJZSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1[C@@H]([C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@]1(C(CC[C@@H]4O)(C)C)O)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)
