3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
5.2281 3.9622 -0.4951 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.4852 0.2294 0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2310 1.0103 0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9725 -1.5310 0.6326 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 1.3094 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5035 -0.7189 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1911 1.9910 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7029 0.0285 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4137 -1.1085 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 -1.5667 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 -1.9549 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1722 -0.2331 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4208 -2.2400 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 -3.4217 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9880 -3.6929 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 -4.2710 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5614 -3.8548 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 0.2276 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4093 1.6792 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 0.6787 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2137 1.1991 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5129 0.6817 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6890 1.9462 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7570 1.3853 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7071 2.8798 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 2.3189 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 3.0661 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 2.0722 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2392 0.8938 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8250 -1.3560 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0909 -1.3718 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5819 2.7227 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8783 2.5457 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4093 0.5174 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4432 -0.7395 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 -0.7332 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9323 -2.2355 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 -1.6425 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5126 -2.2508 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 -3.6142 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 -3.7517 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1534 -4.2973 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6645 -4.0999 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 -5.3116 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4611 -4.2657 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 -4.6417 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2334 -2.9462 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1687 2.2530 -1.3777 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7964 2.3890 0.2677 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3595 1.7110 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3135 0.1025 -1.6888 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.6827 -0.0078 0.0519 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.4519 1.2192 -0.9563 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2767 1.8130 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 0.8121 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0776 3.4616 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1981 2.4643 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 12 2 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
M ISO 5 48 2 49 2 51 2 52 2 53 2
4. 国际命名与标识
4.1 IUPAC Name
4-(4-fluorophenyl)-2-[4-(1,1,2,2,2-pentadeuterioethyl)piperazin-1-yl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
4.2 InChl
InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3/i1D3,2D2
4.3 InChlKey
XVGOZDAJGBALKS-ZBJDZAJPSA-N
4.4 Canonical SMILES
CCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)F
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)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
