3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-1.5794 1.4394 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6345 -0.2985 3.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 3.2661 -0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5134 -1.4708 0.8259 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2281 0.8200 -0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 -1.4103 -0.2591 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2160 -0.2291 2.0660 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8630 -1.5240 1.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7030 1.0600 1.3946 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6879 0.9134 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2276 -0.3117 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5629 -0.3778 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8518 -1.8406 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 2.1440 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6746 2.0695 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4662 0.4995 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4964 -0.8738 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 -2.6274 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 -1.3440 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 1.5968 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4808 1.5015 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8780 -2.9185 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5460 -1.6350 -2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7921 2.0221 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5886 -1.7522 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 -2.4223 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 3.7037 -1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 -0.2335 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8917 -2.3650 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6859 1.8638 2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 -2.3454 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9635 3.1022 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 2.9510 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -1.0895 3.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 -3.0172 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7825 -0.7252 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3646 0.6694 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 2.3542 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7560 2.1220 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3948 1.0250 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1052 2.1542 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7506 -3.5305 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3822 -1.2471 -3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 2.1266 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7440 1.2740 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3086 -2.8068 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8365 -1.5568 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4870 -1.5911 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3732 -2.6480 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0397 2.9839 -2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7024 4.6613 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1451 3.8475 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 7 1 0 0 0 0
2 34 1 0 0 0 0
3 24 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 12 2 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
17 25 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 26 2 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(7R,8R,9R)-7-(2-methoxyethoxy)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol
4.2 InChI
InChI=1S/C21H25N3O3/c1-13-14(2)24-10-9-16-18(21(24)22-13)23-17(15-7-5-4-6-8-15)19(25)20(16)27-12-11-26-3/h4-10,17,19-20,23,25H,11-12H2,1-3H3/t17-,19-,20-/m1/s1
4.3 InChIKey
PWILYDZRJORZDR-MISYRCLQSA-N
4.4 Canonical SMILES
CC1=C(N2C=CC3=C(C2=N1)NC(C(C3OCCOC)O)C4=CC=CC=C4)C
4.5 Isomeric SMILES
CC1=C(N2C=CC3=C(C2=N1)N[C@@H]([C@H]([C@@H]3OCCOC)O)C4=CC=CC=C4)C
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)
