3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 1 0 0 0 0 0999 V2000
-0.9064 2.1676 -0.8185 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0240 1.4194 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 0.6961 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 -0.6142 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7599 -1.2416 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4588 -0.9515 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 2.8067 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 1.3815 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 -1.3171 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9741 3.1637 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8200 -0.5385 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6381 0.7644 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9248 -2.5536 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7938 -0.2846 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1601 -2.0761 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5413 -1.5343 1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5125 1.8049 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 -2.6199 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8604 -3.2368 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3757 0.0554 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 1.8371 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 0.8713 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 2.1048 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2126 0.7043 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 3.3031 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 3.5864 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 2.3902 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4512 -0.8867 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8030 3.8079 -1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0285 3.8189 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 2.7072 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7986 -1.0015 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4653 1.2955 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 -3.0555 -0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7653 0.1470 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6186 -1.0054 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0337 0.5287 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2078 -2.5701 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0898 -1.6902 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9452 -2.8405 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7492 -0.7531 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 -2.0145 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3357 -2.2854 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 1.0269 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 -3.1516 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 -4.2507 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 2.6098 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
5 11 1 0 0 0 0
5 13 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
9 18 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 12 2 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 2 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 3 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
4.2 InChl
InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
4.3 InChlKey
DOMXUEMWDBAQBQ-WEVVVXLNSA-N
4.4 Canonical SMILES
CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21
4.5 lsomeric SMILES
CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21
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
