3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
3.2265 5.5764 0.0296 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.0078 -4.2030 -0.2934 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.1940 0.6656 -1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0955 -0.1227 0.4971 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 -0.2650 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6702 -0.9419 -0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8328 -0.3739 -0.4780 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 0.8893 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 0.3107 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9152 0.3002 1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6229 0.4868 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 0.4771 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1471 0.6954 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5484 0.0049 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 1.7215 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2405 -1.0320 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 -0.5145 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3732 1.0920 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4296 -1.7878 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0824 3.1295 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8680 -1.3163 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 1.8033 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1195 -1.2608 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5203 -0.1210 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2765 3.8542 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5027 3.1993 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -2.4931 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3046 -1.0225 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8857 -3.4869 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 -2.0163 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0708 -3.2486 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5532 1.9693 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8831 -0.7568 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 0.8060 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4481 0.7873 2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 -0.7682 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8709 1.5562 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0953 0.0200 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6793 1.5441 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 -0.0098 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8895 1.0210 0.3720 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8609 -0.1826 1.6475 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9296 -2.0498 0.0011 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0038 -0.8724 -1.3179 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3934 -1.5177 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0608 -1.6701 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3130 -2.8301 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1291 3.6456 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5559 -2.1310 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2234 -0.7952 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5597 1.3563 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6507 0.0906 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4281 3.7696 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0114 -2.7096 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4711 -0.1466 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7257 -4.4448 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1905 -1.8429 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 31 1 0 0 0 0
3 24 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 25 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 2 0 0 0 0
22 51 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
25 26 1 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
M ISO 4 41 2 42 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]-1,1,2,2-tetradeuterioethyl]imidazolidin-2-one
4.2 InChl
InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)/i13D2,14D2
4.3 InChlKey
GZKLJWGUPQBVJQ-RYIWKTDQSA-N
4.4 Canonical SMILES
C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])N1CCNC1=O)N2CCC(CC2)C3=CN(C4=C3C=C(C=C4)Cl)C5=CC=C(C=C5)F
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
