3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-5.1152 -4.5415 0.4815 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 -0.3967 0.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7852 0.3507 0.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 0.2110 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5047 0.3844 -0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4317 -0.8101 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 1.5090 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8193 -0.9137 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6916 1.4057 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7030 0.3101 -0.6155 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8261 0.2848 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 -0.9136 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4187 1.6012 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 -0.3353 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5254 -1.3141 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 -1.6350 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 1.6481 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2591 2.7379 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 -2.4359 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 -2.7568 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8905 2.8317 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 3.9215 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1425 -3.1572 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7310 3.9683 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0756 -0.9693 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4101 -0.9854 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 -0.5776 -1.7416 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0318 -1.8007 -0.6119 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4205 1.8843 -1.0516 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2155 2.2615 0.5757 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3850 -1.6635 -0.5944 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7184 -1.2866 0.9972 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5893 1.1800 1.6878 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1807 2.3842 0.5345 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5677 0.3420 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2069 1.2839 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -0.2657 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8981 0.2738 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 -1.3508 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6705 -0.7603 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6646 -1.3416 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 0.7960 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6402 2.7171 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0600 -2.7362 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0386 -3.3072 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5217 2.8701 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7936 4.8058 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2415 4.8900 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1543 -0.3621 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7857 -1.9909 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3347 -1.5405 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1855 -1.4331 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6411 0.3061 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 14 1 0 0 0 0
2 25 1 0 0 0 0
3 26 1 0 0 0 0
3 53 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 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 13 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 20 2 0 0 0 0
16 41 1 0 0 0 0
17 21 1 0 0 0 0
17 42 1 0 0 0 0
18 22 2 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 24 2 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
M ISO 8 27 2 28 2 29 2 30 2 31 2 32 2 33 2 34 2
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethoxy]ethanol
4.2 InChl
InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/i10D2,11D2,12D2,13D2
4.3 InChlKey
ZQDWXGKKHFNSQK-BGKXKQMNSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1CCOCCO)([2H])[2H])([2H])[2H])C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)([2H])[2H])[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
