3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
1.7898 0.2643 0.7066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -0.0052 -0.3637 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3347 -1.3826 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0586 -1.3053 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4715 0.1061 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3436 0.8338 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 0.7065 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 -2.5997 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8138 -2.4597 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 -3.7630 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1566 -3.6934 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3538 1.0254 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5455 0.9648 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0625 0.6576 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6238 1.5959 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 1.5354 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 1.8130 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1459 -0.1048 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3545 1.8509 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5454 2.2122 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4396 0.2945 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6392 1.4531 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1254 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3179 1.9152 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0720 -2.6535 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 -2.4186 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7274 -4.7323 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7301 -4.6103 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7976 0.8326 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 0.7241 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 1.8414 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3847 1.7338 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 2.4183 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9941 -1.0080 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3434 2.2950 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7011 3.1155 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2915 -0.2966 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6465 1.7642 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 14 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 24 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-phenoxy-3-phenyl-1H-indene
4.2 InChl
InChI=1S/C21H16O/c1-3-9-16(10-4-1)20-15-21(19-14-8-7-13-18(19)20)22-17-11-5-2-6-12-17/h1-15,21H/t21-/m1/s1
4.3 InChlKey
BQRCOLYEJUEMAG-OAQYLSRUSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C[C@H](C3=CC=CC=C32)OC4=CC=CC=C4
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
