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
0.3857 0.0464 1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9827 -2.1522 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8369 0.1831 0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9799 -2.1890 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5920 -1.5572 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7551 -1.6063 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 -0.0530 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9714 -0.1066 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 0.6273 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1236 0.2482 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4836 0.6765 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 -0.9515 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6921 -1.0385 0.5970 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8416 0.2169 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6874 2.0264 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9115 -1.0374 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8737 0.3974 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 1.4629 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4581 2.0659 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 2.7407 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5333 -2.0093 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8832 -3.2747 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9675 -1.9477 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 -1.8630 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7241 -2.1078 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2016 -1.7867 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7328 0.0517 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3572 0.3166 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 -1.9111 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8486 -0.9024 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8260 -1.2459 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9726 0.1081 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6456 0.3734 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3507 1.0985 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5429 2.5676 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 -1.2730 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9527 -0.9191 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5291 -1.9112 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5443 -0.5274 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1417 1.1852 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8027 0.6835 -2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3419 2.3934 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0774 1.3831 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8682 1.5590 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 2.6371 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 3.8234 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1586 -2.2471 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 47 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 2 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 20 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(tert-butylamino)-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propan-2-ol
4.2 InChl
InChI=1S/C17H27NO2/c1-17(2,3)18-11-14(19)12-20-16-10-6-8-13-7-4-5-9-15(13)16/h6,8,10,14,18-19H,4-5,7,9,11-12H2,1-3H3
4.3 InChlKey
ZTYWAQSTDRZAAS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2)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
