3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-5.7301 -0.9750 0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 2.1618 0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 -3.4124 0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 1.0551 0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7536 1.6444 0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 -1.5567 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2306 1.3408 0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9929 -1.4177 -0.9915 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3286 0.9809 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1379 0.0685 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7486 -0.1805 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 -2.2347 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 -1.2650 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3602 -1.0838 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 0.1214 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8001 0.6399 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -2.1933 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6013 1.3836 -1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6771 -1.8644 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5901 0.3678 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 -1.0548 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3727 0.1961 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 1.3757 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7820 2.3284 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7726 0.2917 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2330 2.6027 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6374 -0.9312 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3965 1.5360 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6266 2.6909 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8283 -2.6166 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5190 -2.8817 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 -2.8190 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6748 1.7158 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7912 0.5042 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7256 1.8990 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 -2.1954 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7388 -2.7366 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2596 -2.0014 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7300 1.8302 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6771 3.2000 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8638 2.7039 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8751 1.8942 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6550 3.5237 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5487 -0.6943 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1687 -1.7110 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0943 3.6718 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5017 -0.6986 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9990 2.5852 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3019 -3.4303 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7697 -2.4139 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0675 -2.9595 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 28 1 0 0 0 0
5 48 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 15 2 0 0 0 0
7 23 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
16 33 1 0 0 0 0
18 24 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
29 46 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(19S)-19-ethyl-7,19-dihydroxy-8-(methylaminomethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
4.2 InChI
InChI=1S/C22H21N3O5/c1-3-22(29)15-7-17-19-11(9-25(17)20(27)14(15)10-30-21(22)28)6-12-13(8-23-2)18(26)5-4-16(12)24-19/h4-7,23,26,29H,3,8-10H2,1-2H3/t22-/m0/s1
4.3 InChIKey
ZWUJOGCYOWLZFL-QFIPXVFZSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CNC)O)N=C4C3=C2)O
4.5 Isomeric SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CNC)O)N=C4C3=C2)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)
