Mol:COX00101
From Metabolomics.JP
5587
CDK 9/16/09,17:16
40 41 0 0 0 0 0 0 0 0999 V2000
5.4641 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -1.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 -0.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5422 -0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9407 -1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9966 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5062 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8862 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7741 -3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1541 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7932 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 3.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5991 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5991 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 7 1 0 0 0 0
3 18 2 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 13 2 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
S SKP 6
NAME Tripelennamine
ID COX00101
FORMULA C16H21N3
EXACTMASS 255.173547687
AVERAGEMASS 255.35816
SMILES [H]c(c([H])2)nc(c([H])c([H])2)N(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
M END
