3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-5.1293 -4.7200 0.0194 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6528 0.2925 0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1903 0.6268 0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 1.6267 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3119 -0.6770 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 1.5962 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5840 -0.7075 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 0.3220 -0.5315 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4010 0.5965 1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6883 -0.9497 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 1.5686 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5685 0.0095 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6651 -1.6689 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4665 -1.3964 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 1.5623 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 2.7178 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 0.5932 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2203 -1.1180 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4202 -2.8347 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2218 -2.5622 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 2.7053 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 3.8608 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0812 0.0495 -1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1985 -3.2813 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2342 3.8544 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3024 -1.6619 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7330 -1.0781 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5417 0.6738 -2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 2.3448 0.8771 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2097 2.0152 -0.6280 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0988 -1.6924 -0.2593 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5817 -0.4307 -1.2850 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9671 1.3576 2.2631 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6657 2.6008 1.2163 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2794 -1.4170 0.1421 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3428 -1.0938 1.6057 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5598 0.3693 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 0.0745 2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7012 1.6179 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0839 -1.3408 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4945 -0.8450 -2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 0.6994 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7287 2.7375 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 1.4748 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8952 -1.5840 2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3955 -3.3830 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8238 -2.8983 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2180 2.7025 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0795 4.7547 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8308 4.7445 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8093 -2.5403 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5761 -1.5125 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6084 0.4910 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4026 1.7601 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9788 0.2635 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 2 0 0 0 0
13 19 1 0 0 0 0
13 40 1 0 0 0 0
14 20 2 0 0 0 0
14 41 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
16 22 2 0 0 0 0
16 43 1 0 0 0 0
17 23 2 0 0 0 0
17 44 1 0 0 0 0
18 26 1 0 0 0 0
18 45 1 0 0 0 0
19 24 2 0 0 0 0
19 46 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 25 2 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
M ISO 8 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-[(3-methylphenyl)methyl]piperazine
4.2 InChl
InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/i14D2,15D2,16D2,17D2
4.3 InChlKey
OCJYIGYOJCODJL-AZGHYOHESA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1CC2=CC=CC(=C2)C)([2H])[2H])([2H])[2H])C(C3=CC=CC=C3)C4=CC=C(C=C4)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
