3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
0.8826 1.3865 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8447 -0.3244 2.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6901 -3.5334 -1.4623 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8992 0.1059 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5080 -1.2681 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2030 0.5236 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0054 -1.3015 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7008 0.4870 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3039 -0.8775 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 0.0986 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4143 1.4581 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6607 -0.4410 0.5910 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6638 0.5778 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3466 0.5052 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 -1.9016 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 2.4835 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 1.6032 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 2.5562 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0417 -2.1382 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 0.8542 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0063 -2.0431 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 -1.5195 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 1.5378 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 -0.1431 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3930 -2.3116 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5299 -0.6339 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 1.2581 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8749 0.7291 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3878 -0.8478 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 -1.6257 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 -0.1402 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 -0.6745 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6363 -0.2350 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0770 -0.2789 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0670 -2.5640 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3767 -2.1871 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 3.2279 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0706 1.6734 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 3.3545 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 -1.5057 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9503 -1.8958 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5300 -0.9638 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 -3.7598 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -3.6666 -2.4539 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 12 1 0 0 0 0
2 42 1 0 0 0 0
3 19 1 0 0 0 0
3 43 1 0 0 0 0
3 44 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 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 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 34 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
4.2 InChl
InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1
4.3 InChlKey
WJIGGYYSZBWCGC-MRXNPFEDSA-N
4.4 Canonical SMILES
C1CCC(CC1)COC2=CC=CC(=C2)C(CCN)O
4.5 lsomeric SMILES
C1CCC(CC1)COC2=CC=CC(=C2)[C@@H](CCN)O
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
