3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.4885 -1.6129 -0.8089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0352 -2.3026 1.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8747 -2.0857 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1700 -1.4412 0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6714 -1.4772 -1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8309 -0.0857 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2940 -0.3012 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 -0.6652 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2875 0.6865 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2221 0.0115 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0497 1.0682 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6055 -0.0641 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 -0.8958 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 1.2811 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 1.0506 0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5824 0.9072 -2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 1.2629 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6594 2.3194 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9991 -0.5219 2.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9761 0.4494 2.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 2.4169 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -3.1525 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7574 -2.0392 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2525 -1.3622 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9017 -0.4308 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5064 -2.0191 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8554 -0.8708 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 1.0084 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0057 -0.3438 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4097 -1.6579 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1765 2.0412 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8909 1.8075 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1588 -1.9137 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 1.3695 -3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9151 1.3389 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0510 3.2180 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8872 -0.9894 3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6267 0.7400 3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5254 3.3912 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 4 1 0 0 0 0
2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 24 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 12 2 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 17 1 0 0 0 0
10 27 1 0 0 0 0
11 18 2 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 19 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 20 1 0 0 0 0
15 32 1 0 0 0 0
16 34 1 0 0 0 0
17 21 2 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-3-naphthalen-1-yloxy-1-phenylpropan-1-ol
4.2 InChl
InChI=1S/C19H18O2/c20-18(16-8-2-1-3-9-16)13-14-21-19-12-6-10-15-7-4-5-11-17(15)19/h1-12,18,20H,13-14H2/t18-/m1/s1
4.3 InChlKey
VFVBVEMVTNQIMZ-GOSISDBHSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(CCOC2=CC=CC3=CC=CC=C32)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)[C@@H](CCOC2=CC=CC3=CC=CC=C32)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
