3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-0.7703 -0.6467 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6648 -2.0388 -1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4750 0.5686 1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 3.1330 -1.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 1.1118 1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0176 -1.6479 1.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1459 0.8464 -1.7706 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1501 -0.1891 -2.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4089 0.3542 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1723 0.1970 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 1.9874 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 -1.4097 -2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 0.0494 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9230 1.6594 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3631 -1.2197 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3737 -0.8760 1.1461 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3048 1.0251 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 -1.1918 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6466 2.6472 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 0.9577 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 2.3299 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7297 -1.4443 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 -1.8054 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 0.3442 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -1.0374 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6540 -0.6041 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1005 -2.6383 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1977 1.3544 2.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3290 -1.8161 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6847 1.2603 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4337 0.2258 -3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2244 -2.1643 -3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6097 -1.1538 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8359 -1.3974 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 -2.0837 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9918 -1.2255 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 3.6651 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 2.0396 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 3.0852 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 -2.8845 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 0.3125 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1838 -0.3331 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5815 -1.1366 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0887 -3.0436 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4216 -3.2378 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 1.8900 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9208 1.9754 3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0728 0.4135 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7752 -0.8456 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2998 -2.4469 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9470 -2.3086 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 11 2 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 14 2 0 0 0 0
10 18 1 0 0 0 0
10 20 2 0 0 0 0
11 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
18 23 2 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 26 1 0 0 0 0
22 27 2 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
24 25 2 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
4.2 InChI
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
4.3 InChIKey
JUVIOZPCNVVQFO-HBGVWJBISA-N
4.4 Canonical SMILES
CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
4.5 Isomeric SMILES
CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
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)
