3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
1.5960 2.4929 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7923 -1.6736 -0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3310 2.6416 -0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5337 -0.9724 -0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1750 2.4111 0.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6296 -1.4920 0.6984 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3190 0.0666 0.8334 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8026 -2.1010 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 0.2368 -0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6615 -1.8572 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5435 0.8941 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 -3.3440 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -2.4500 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7823 1.2932 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6978 0.3371 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 -0.9542 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9122 -0.8335 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 0.6328 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8621 2.1889 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 1.2764 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1148 -1.2662 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2734 1.2586 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9703 0.9782 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 -0.3163 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5868 0.5521 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 -1.8394 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 0.2654 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2966 0.2523 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9797 -2.8980 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1984 -1.7651 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8796 -3.7458 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5686 -3.1242 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2111 -4.1372 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4274 -2.8373 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 -3.2173 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4564 -1.5746 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 2.9730 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 3.2808 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2926 -2.2485 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7732 1.7062 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1124 -0.5855 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3904 1.2725 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8405 0.0135 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5782 -0.1435 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4373 3.0089 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 17 2 0 0 0 0
3 22 1 0 0 0 0
3 45 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 19 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 22 2 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3S,5E,9R)-5-(1-hydroxyethylidene)-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione
4.2 InChI
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9+/t12-,16+,17+/m1/s1
4.3 InChIKey
CNZIQHGDUXRUJS-CIGIFLASSA-N
4.4 Canonical SMILES
CC(=C1C(=O)C2C3C(CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O
4.5 Isomeric SMILES
C/C(=C\1/C(=O)[C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)/O
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)
