3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 71 0 0 0 0 0 0 0999 V2000
9.3040 -0.6099 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2276 -2.2898 -0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9620 -1.4931 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2150 1.6237 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9315 0.7796 -0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4689 1.8126 0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 3.0122 0.4763 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2950 -0.8973 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -0.5575 0.7186 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8627 0.6019 -0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3983 -1.6456 0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8813 -2.7603 0.6901 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0119 2.0316 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6206 0.2821 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 2.0636 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0994 0.2567 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2116 1.6490 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0365 1.7586 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2861 0.4292 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3276 0.7580 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6581 -0.9129 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2643 1.4220 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 1.3268 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3505 2.7010 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5909 0.4378 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0084 -1.2622 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6145 1.0727 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9865 -0.2694 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0039 -1.3999 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3130 -0.6956 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7279 -1.0264 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6573 -1.8723 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7224 -0.1101 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0713 -1.7937 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9094 -0.8587 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5556 -2.1791 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3033 -1.3853 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 1.3503 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 3.0370 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0445 -0.0402 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4440 -0.4553 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 2.2861 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7003 2.8707 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 0.8644 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 -0.7753 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5135 0.7786 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4431 2.5312 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7841 2.6692 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8831 0.9099 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9108 -1.6995 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0114 2.4757 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 3.4972 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2551 -2.3158 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3724 1.8499 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6745 -3.3830 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 -3.1884 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6030 -2.6299 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9970 -2.1486 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6193 0.9651 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1362 -0.9981 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3504 -2.7494 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8989 -0.4830 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1018 -3.1097 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9413 -1.1588 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6355 -2.3295 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3973 -0.5738 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 32 1 0 0 0 0
2 31 1 0 0 0 0
2 36 1 0 0 0 0
3 34 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 24 2 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
9 20 1 0 0 0 0
9 29 2 0 0 0 0
10 25 2 0 0 0 0
10 30 1 0 0 0 0
11 30 2 0 0 0 0
12 29 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
22 27 2 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
30 31 1 0 0 0 0
31 33 2 0 0 0 0
32 34 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 35 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 36 2 0 0 0 0
35 62 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-(furan-2-yl)-10-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
4.2 InChI
InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
4.3 InChIKey
DTYWJKSSUANMHD-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6
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)
