3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-1.1990 3.5339 1.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0199 -1.8281 0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 1.9479 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8920 0.8287 -0.1741 N 0 0 3 0 0 0 0 0 0 0 0 0
-5.6399 -0.4385 -0.9247 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4613 0.7531 -0.6969 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9040 0.6750 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4415 2.7018 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 1.8013 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 -0.5606 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1288 0.1873 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0077 2.4767 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 -0.7597 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5518 -1.5633 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2112 1.7189 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8392 -0.0511 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6561 -0.2153 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0753 -1.9612 1.9277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -2.7648 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0769 -0.6923 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8938 -0.8565 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6042 -1.0952 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6834 -2.9638 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 0.7766 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 1.9418 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 0.0571 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9683 1.2223 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9277 -1.7804 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4964 0.2799 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3105 -1.4155 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5116 -1.9560 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 0.8897 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0215 -0.2793 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 1.4762 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2184 3.3669 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 3.3420 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 2.4466 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4252 1.2887 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 0.0033 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7426 -1.4212 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4544 0.2346 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1461 -0.0262 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 -2.1140 2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 -3.5449 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6189 -0.8771 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2963 -1.1623 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 -3.8984 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2797 0.6073 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4223 2.6737 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2330 -0.6528 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4367 1.4063 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7931 -2.8638 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4500 -1.5569 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5784 -1.4489 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0283 -0.2185 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1997 -2.3858 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2290 -1.1500 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9925 -2.7348 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 30 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
5 55 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 32 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
14 19 2 0 0 0 0
14 40 1 0 0 0 0
15 24 2 0 0 0 0
15 25 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 23 2 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 28 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 29 2 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
30 31 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[4-(4-methylphenyl)-2-phenylpiperazine-1-carbonyl]phenyl]acetamide
4.2 InChl
InChI=1S/C26H27N3O2/c1-19-8-14-24(15-9-19)28-16-17-29(25(18-28)21-6-4-3-5-7-21)26(31)22-10-12-23(13-11-22)27-20(2)30/h3-15,25H,16-18H2,1-2H3,(H,27,30)
4.3 InChlKey
PILMFSWQYWYOJC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)N2CCN(C(C2)C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)NC(=O)C
4.5 lsomeric SMILES
-
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
