3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 0 0 0 0 0 0999 V2000
-1.2128 -0.3881 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6449 -2.4047 1.2678 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5412 -1.0288 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0248 1.3122 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3717 0.7108 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4364 -0.2152 -1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 0.0764 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8212 -0.5107 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8903 -1.4302 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 1.8212 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 0.9001 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7032 0.3001 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4309 -1.1539 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8567 -1.6559 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8987 -2.8609 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9169 -1.7590 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 -1.2466 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5390 -0.1066 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2419 -1.7896 -1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 1.1551 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7228 1.6356 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4629 2.5169 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5911 3.1673 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0936 2.9541 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1882 -1.9094 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2822 2.1193 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2768 1.0770 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6783 -0.5062 -2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 0.4062 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5989 -0.2375 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5777 -1.3043 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6433 -2.2283 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0145 -1.8420 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6935 2.7017 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0751 2.1386 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 0.5673 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7612 1.7699 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1147 1.1566 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4756 -0.4787 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6588 0.4105 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -2.0166 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 -0.5270 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 -0.7933 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6098 -2.2895 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1087 -3.2143 1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 -3.6447 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7143 -3.3431 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 -1.3296 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4849 -0.4445 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7687 0.1506 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1015 -1.6461 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 -2.8652 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3855 -1.2686 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8237 1.9383 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9785 0.9534 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 1.1989 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5753 2.7348 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6383 4.2338 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4180 3.0728 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 2.7008 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3093 2.4652 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 4.0358 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
1 40 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
2 45 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 26 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 2 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 2 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine
4.2 InChl
InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+
4.3 InChlKey
JFIBVDBTCDTBRH-REZTVBANSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CNCCNC1C2CC3CC(C2)CC1C3)/C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
