3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-2.1761 -2.6140 0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6164 -2.6427 -1.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3636 2.6854 -0.6589 N 0 0 1 0 0 0 0 0 0 0 0 0
0.8363 -1.8583 -0.5452 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 1.6416 0.3343 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6874 0.5149 -0.4863 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2312 1.1004 1.1130 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1512 0.3944 0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8400 1.0912 -1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0858 -0.8313 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 2.5794 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4629 1.2726 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7388 2.6260 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 -0.8645 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0462 0.0342 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9464 2.1353 1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 -1.3739 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 0.7434 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1420 -2.1379 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 2.8084 2.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2259 -2.0881 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3183 0.0234 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3527 -1.3771 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 -3.8629 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 2.0772 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8584 0.3429 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 0.1069 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0703 0.7028 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8106 0.8848 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5747 3.0415 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3669 3.0915 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 1.4705 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2568 0.7323 -2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7979 3.0319 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3293 3.3424 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7160 1.6194 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4751 2.8973 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -2.8259 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1485 1.8249 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3839 2.0773 3.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3084 3.4963 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5407 3.4011 3.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2587 -3.1677 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2109 0.5520 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2705 -1.9119 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 -4.1349 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3587 -4.6440 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 -3.7658 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 19 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 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
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 18-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
4.2 InChI
InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3
4.3 InChIKey
RLAKWLFUMAABBE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
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)
