3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
-0.0182 1.5707 0.6898 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 2.4664 1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 -0.0439 -0.7285 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1569 -1.4564 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7036 0.5092 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3434 1.9967 0.5997 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2579 -1.9788 -2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5083 -1.6000 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 -2.2279 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 2.2820 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1273 1.1853 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 0.0275 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 -0.3310 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5322 1.9780 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4498 -0.7822 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3790 0.4787 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6561 1.6255 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7013 -1.4888 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 -1.9292 1.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2963 -2.2818 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 0.0688 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9617 -0.0002 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6541 0.4476 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1198 2.5598 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0166 -1.4311 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 -3.0394 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3035 -1.8785 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4524 -1.4666 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2541 -0.9025 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 -2.6103 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0708 -1.9917 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -3.3076 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0981 -2.0607 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0193 2.0063 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 3.3532 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 3.4194 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0274 2.8989 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 -0.5356 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2554 0.2234 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9765 2.2473 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5827 -1.7836 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 -2.5472 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8584 -3.1749 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 36 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 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 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(tert-butylamino)-3-naphthalen-1-yloxypropan-2-ol
4.2 InChl
InChI=1S/C17H23NO2/c1-17(2,3)18-11-14(19)12-20-16-10-6-8-13-7-4-5-9-15(13)16/h4-10,14,18-19H,11-12H2,1-3H3
4.3 InChlKey
NIFKETYTGRVRLT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(COC1=CC=CC2=CC=CC=C21)O
4.5 lsomeric SMILES
-
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
