3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
9.1973 -1.4458 0.5536 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-9.4775 0.5164 -0.1080 F 0 0 0 0 0 0 0 0 0 0 0 0
3.7755 2.2121 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8368 -2.1296 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7226 0.3530 -0.5796 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6337 0.7889 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6909 0.2696 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 0.4942 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 0.7167 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 0.9601 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 0.7456 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 0.2225 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 -0.2455 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0686 0.1541 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 0.4277 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6466 -0.4981 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0365 -0.8254 0.5285 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0084 -0.0880 1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9314 -1.0138 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4943 -0.4661 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6123 -0.8088 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1224 0.3596 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2117 -0.9599 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4681 0.6914 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5574 -0.6282 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1856 0.1975 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0153 0.6258 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 -0.8283 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9996 -0.5848 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5487 0.9941 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 0.2297 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1537 1.7978 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 2.0553 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 0.6512 -2.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8491 1.7690 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9675 0.7387 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3706 -0.2956 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 -1.2498 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8961 2.6221 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 1.1626 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3016 0.2023 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2785 0.9966 2.0160 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1661 -0.6790 -1.9804 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7965 -0.8933 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5283 0.0818 2.3139 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3910 -1.5721 -1.6675 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3953 -2.7511 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5731 0.7518 2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7447 -1.5925 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9575 1.3347 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1156 -1.0096 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 26 1 0 0 0 0
3 6 1 0 0 0 0
3 39 1 0 0 0 0
4 17 1 0 0 0 0
4 47 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
M ISO 4 42 2 43 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
4-(4-chloro-2,3,5,6-tetradeuteriophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
4.2 InChl
InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/i5D,6D,7D,8D
4.3 InChlKey
WNZBBTJFOIOEMP-KDWZCNHSSA-N
4.4 Canonical SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C3=CC=C(C=C3)F)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C2(CCN(CC2)CCCC(C3=CC=C(C=C3)F)O)O)[2H])[2H])Cl)[2H]
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
