3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-4.2522 1.6747 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7313 1.2667 -0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0724 -1.2699 0.4051 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -0.3062 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0187 1.5054 -0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9149 -0.5980 0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2240 -0.3339 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 -2.1527 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 0.5331 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3227 -1.3460 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 -2.0545 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 -1.1802 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8825 0.2174 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7229 -0.1483 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 -1.4260 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 0.6257 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6887 0.3927 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 -0.6272 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4482 2.0762 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2809 1.9781 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1495 -0.0609 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3954 1.2337 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6021 0.3566 -0.8850 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4149 -0.8814 -1.6198 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8605 -2.8499 1.4504 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2897 -2.7542 -0.2623 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6624 1.1433 -1.2365 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2082 1.2148 0.4755 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1879 -0.8770 1.9940 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1561 -2.0532 1.0955 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4906 -2.7387 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0998 -2.6763 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 0.0475 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1280 -2.2368 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1270 -0.8078 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3348 3.1187 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2970 2.0098 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3745 3.0062 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9631 -0.7221 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3967 1.6385 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 13 1 0 0 0 0
5 20 2 0 0 0 0
6 13 2 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
M ISO 8 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
1-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,5,5,6,6-octadeuterio-4-pyrimidin-2-ylpiperazine
4.2 InChl
InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2/i6D2,7D2,8D2,9D2
4.3 InChlKey
OQDPVLVUJFGPGQ-COMRDEPKSA-N
4.4 Canonical SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1CC2=CC3=C(C=C2)OCO3)([2H])[2H])([2H])[2H])C4=NC=CC=N4)([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
