3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
2.0877 -4.2753 0.6450 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6517 3.2255 1.4897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7363 0.5981 0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1725 2.3288 -1.1023 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 -1.1862 2.6269 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2887 2.1530 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6015 1.0502 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8893 3.5108 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 1.7556 -2.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7003 2.6976 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0349 0.6866 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 2.9046 0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6064 -0.3318 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8016 1.3635 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 1.6751 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9546 -0.6859 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7341 0.0024 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 1.0247 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5460 -1.7085 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0823 -0.3518 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8869 -2.0472 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6535 -1.3700 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -0.6637 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9803 -1.6861 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5848 -0.9071 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 -2.9617 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6328 -2.1825 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 -3.2097 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1391 -1.4092 1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2581 1.3338 1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0386 0.1386 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4084 3.0461 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9677 3.5221 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4612 4.3337 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7794 3.7484 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8590 1.6905 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 2.4936 -3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3553 0.7856 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 3.6311 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5352 1.9397 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4672 3.7551 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -0.8585 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 2.1580 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 1.4520 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0596 1.8905 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 1.5670 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1981 4.0427 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9658 -2.2512 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7004 0.1639 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3322 -2.8399 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6973 -1.6342 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2365 -0.1509 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2825 -2.3784 -2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 -4.1982 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 12 1 0 0 0 0
2 47 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 29 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 11 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
14 18 2 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-6-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]benzonitrile
4.2 InChl
InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
4.3 InChlKey
PZUJQWHTIRWCID-HXUWFJFHSA-N
4.4 Canonical SMILES
CC(C)(CC1=CC2=CC=CC=C2C=C1)NCC(COC3=C(C(=CC=C3)Cl)C#N)O
4.5 lsomeric SMILES
CC(C)(CC1=CC2=CC=CC=C2C=C1)NC[C@H](COC3=C(C(=CC=C3)Cl)C#N)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
