3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 68 0 1 0 0 0 0 0999 V2000
1.0062 -1.8861 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8309 -1.5858 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 2.5010 -0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6026 0.0691 0.5964 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9290 -1.5419 0.5465 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 -1.8286 -1.9654 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7953 4.0928 -0.5013 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0824 -1.2137 1.1146 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7349 -2.1610 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0507 -2.5145 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7605 -2.7709 -0.9444 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6047 -3.3962 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 0.5719 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8740 -0.1904 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 1.9766 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0915 0.5595 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 1.2164 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 -1.0045 2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2895 -1.8040 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5405 2.3465 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0448 2.6868 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2052 1.9314 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0018 -0.5916 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3534 4.1195 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7832 1.3913 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 2.8214 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 3.6067 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 -3.0445 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4035 -0.6918 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4400 -2.4902 -2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 -2.5558 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3387 2.6486 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 3.7487 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3406 -3.0893 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0555 -1.9274 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 -3.0065 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 -3.1853 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2594 -3.5980 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 -3.7882 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0222 -4.2885 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 -0.2560 3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 -1.9330 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 -0.7058 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 -1.4391 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0796 4.7768 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 4.4609 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4659 0.5629 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 4.4820 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4186 -3.9686 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3569 4.9164 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0039 0.1902 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3115 -1.8294 -3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 -2.6637 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8630 -3.4285 -3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6803 -3.4912 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5151 -2.1423 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 -2.7380 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4195 2.7586 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9715 4.7215 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 -4.0450 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1304 -1.9734 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 26 2 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
6 44 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
7 50 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
17 25 2 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 28 2 0 0 0 0
20 27 2 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 26 1 0 0 0 0
23 29 2 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 32 1 0 0 0 0
25 47 1 0 0 0 0
27 33 1 0 0 0 0
27 48 1 0 0 0 0
28 34 1 0 0 0 0
28 49 1 0 0 0 0
29 35 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 33 2 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
34 35 2 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
4.2 InChI
InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
4.3 InChIKey
HKSZLNNOFSGOKW-FYTWVXJKSA-N
4.4 Canonical SMILES
CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC
4.5 Isomeric SMILES
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)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)
