3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-0.7251 3.8810 -0.5005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7502 -0.1968 1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3609 -1.2373 -1.4059 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1155 -0.4320 2.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 1.3367 2.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8229 -1.6414 -1.7879 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2021 -3.0438 0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -0.8553 -0.7708 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7658 2.9109 -0.3517 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5030 2.5967 -1.0993 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5611 0.7725 0.9311 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8987 2.2882 1.0106 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1751 0.4980 0.2427 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5224 1.7393 -0.3965 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5970 -0.0253 0.1099 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9805 3.2474 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4696 -0.6170 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2461 2.5676 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7004 1.3953 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 -0.8804 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9855 1.6052 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7022 -1.3821 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1379 0.3274 2.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1363 1.2578 -1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8649 -0.6239 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6290 -2.5969 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1423 0.2890 -1.2162 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9754 -1.0891 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 -3.0621 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5026 -1.0761 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3434 0.0798 -2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9126 -2.3082 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 -1.2882 2.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 -1.7170 0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9346 -0.9062 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1934 -1.8134 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5410 2.4974 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5433 0.3784 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 2.7522 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9301 2.3385 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1995 0.6067 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 3.6302 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6475 2.3997 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 4.0387 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 2.1663 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 2.1258 2.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4051 3.6460 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -1.5330 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 0.9623 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8622 -0.2995 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 -1.7294 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2306 2.0542 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7683 0.8386 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 2.1930 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9247 0.3277 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7234 -3.1965 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4966 0.7327 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8888 -0.5018 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6912 -4.0121 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0738 -0.6002 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0392 -0.3546 -3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8492 1.0296 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7773 -2.6706 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 -2.2516 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2952 0.1027 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3152 -2.3800 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7624 -2.3507 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6591 -0.8322 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7574 -3.5521 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 23 1 0 0 0 0
3 17 2 0 0 0 0
4 23 1 0 0 0 0
4 33 1 0 0 0 0
5 23 2 0 0 0 0
6 30 2 0 0 0 0
7 34 1 0 0 0 0
7 69 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
26 29 2 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
27 57 1 0 0 0 0
28 32 2 0 0 0 0
28 58 1 0 0 0 0
29 32 1 0 0 0 0
29 59 1 0 0 0 0
30 34 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
33 35 2 0 0 0 0
33 64 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,5E,7R,9S,11E,13S,14S,16R,17S,18S,19S)-19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-5,11-diene-3,8,21-trione
4.2 InChI
InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26+,27+,28+/m0/s1
4.3 InChIKey
LAJXCUNOQSHRJO-ZYGJITOWSA-N
4.4 Canonical SMILES
CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=CC=C5)OC(=O)OC=CC(C1=O)(C)O)C)C
4.5 Isomeric SMILES
C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@]2(C(=O)N[C@H]4CC5=CC=CC=C5)OC(=O)O/C=C/[C@@](C1=O)(C)O)C)C
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)
