3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-5.3486 -4.6496 0.4879 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7733 -0.0264 0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0903 -0.9438 -0.7596 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3053 -0.1492 1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7346 0.2193 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1396 0.5297 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1287 -0.7339 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 1.5479 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5161 -0.7989 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2757 1.4829 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 0.2818 -0.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4609 0.4665 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8872 -0.9621 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8062 1.5561 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5049 0.0038 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 -1.3912 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 -1.6732 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6273 1.5881 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6722 2.6924 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5961 -2.5315 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4627 -2.8134 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3145 2.7565 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 3.8607 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4101 -3.2426 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1806 3.8928 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7933 -0.4729 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1152 -0.4898 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2937 -1.7448 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 -0.4540 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6685 2.2510 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0022 1.9688 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -1.2180 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 -1.4959 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 2.4860 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1783 1.2085 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9198 0.3141 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 -0.1629 1.4963 H 1 0 0 0 0 0 0 0 0 0 0 0
3.7725 1.4629 0.9396 H 1 0 0 0 0 0 0 0 0 0 0 0
4.2760 -1.0001 -0.7807 H 1 0 0 0 0 0 0 0 0 0 0 0
4.5446 0.6939 -1.2589 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9903 -0.8457 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9837 -1.3581 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 0.7362 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0496 2.6825 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3309 -2.8541 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3096 -3.3558 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9501 2.7834 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 4.7446 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 4.8026 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5673 -1.4902 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8676 0.2108 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9653 -0.9655 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 27 1 0 0 0 0
3 52 1 0 0 0 0
4 27 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 22 1 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 24 2 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
M ISO 4 37 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid
4.2 InChl
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/i14D2,15D2
4.3 InChlKey
ZKLPARSLTMPFCP-QZPARXMSSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])OCC(=O)O)N1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
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
