3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
1.0247 -2.7439 -0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 3.1033 -1.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8707 1.3825 0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 -0.8473 1.3018 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.4330 -1.5373 -0.8636 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 0.6253 1.4411 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6965 0.4241 -0.6499 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9370 1.4184 0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9756 -1.3220 -0.0106 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7396 -0.6594 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 -1.0633 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 0.8425 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 -0.3091 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4825 -0.9692 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0765 0.0340 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 2.3633 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4505 0.0754 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0131 -0.2950 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6479 -0.9200 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5505 0.8609 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6976 0.4485 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8958 -1.1646 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 0.6252 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9712 -0.3723 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 0.9697 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1685 0.9361 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7088 2.0523 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 -0.2091 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3185 -1.4143 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2148 -2.1360 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -0.7368 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5528 1.9015 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5547 0.5042 2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5497 3.0832 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2924 1.8360 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 -2.2926 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 -3.1153 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6450 -0.8671 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 3.7029 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4209 1.6398 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7220 -0.1510 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7334 0.6503 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2416 1.4204 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 -1.9406 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 -0.5430 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5792 2.0247 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 16 1 0 0 0 0
2 39 1 0 0 0 0
3 23 1 0 0 0 0
3 46 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 2 3 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-1,7-diol
4.2 InChI
InChI=1S/C19H22N2O3/c1-2-10-8-21-17-6-13-12-5-11(23)3-4-16(12)20-18(13)19(21,24)7-14(10)15(17)9-22/h2-5,14-15,17,20,22-24H,6-9H2,1H3
4.3 InChIKey
FNKZQZYHQGWZAE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=C1CN2C3CC4=C(C2(CC1C3CO)O)NC5=C4C=C(C=C5)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)
