3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
-0.2632 -0.8982 1.3119 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6801 -0.2262 3.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8397 -0.5231 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 1.1500 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5176 2.1216 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 1.5852 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3253 3.4481 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2778 3.0860 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -0.3287 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 -1.2814 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7689 -0.7368 -1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 0.4890 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 -0.9280 1.9902 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4891 0.0994 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8446 -1.7641 1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3465 -2.6385 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9635 -2.0958 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4973 1.2272 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1156 1.4748 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6156 -0.2138 -2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2522 -3.0466 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6115 1.3806 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 2.1755 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5828 1.8609 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8759 1.0595 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1690 1.3790 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3729 3.9007 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 4.1636 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2341 3.3071 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 3.6659 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3362 -0.0377 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8774 -1.5915 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 0.6336 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 0.8255 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 -2.3321 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 -2.4638 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5842 -1.2043 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 -3.4136 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 -2.4143 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 1.9263 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9553 1.8314 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 0.5304 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 2.1164 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 0.9523 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9481 2.1589 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 -0.9309 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 0.5075 -3.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 -0.7615 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4095 -4.1047 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4277 -0.8895 3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 50 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 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 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 16 2 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 21 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol
4.2 InChl
InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3
4.3 InChlKey
KQXKVJAGOJTNJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)NCC(COC1=CC=CC=C1C2CCCC2)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
