3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-2.9690 -0.1874 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0737 0.1061 1.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3532 0.3613 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0106 1.6224 -0.6380 O 0 5 0 0 0 0 0 0 0 0 0 0
-9.2718 -0.5413 -0.3741 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6200 -1.3493 1.0122 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 -0.2679 0.8953 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5375 0.4694 -0.4925 N 0 3 0 0 0 0 0 0 0 0 0 0
0.7656 -1.3402 2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8052 -1.5094 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2575 -0.2073 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 -0.3828 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 -2.4130 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7833 -2.1694 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4112 -0.0992 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5389 -1.0034 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 -3.1093 -0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6169 -0.7771 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1834 -2.8829 -1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9393 -1.7170 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3576 -0.0236 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9066 1.2489 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -1.1327 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6706 1.5560 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2916 1.4120 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5787 -0.9694 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1276 0.3030 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 1.8384 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0886 2.4775 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8788 3.0424 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4018 3.6814 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2968 3.9638 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2444 -2.3009 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 -1.1923 3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2823 -2.4753 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4340 -1.4863 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9253 -0.2524 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 0.7676 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2820 0.5809 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 -0.5548 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0431 -2.4522 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1708 -3.4008 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2948 -0.2929 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 -4.0214 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4340 -3.6142 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7774 -1.5459 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 2.1161 -0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7712 -2.1260 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6837 2.4180 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1989 -1.8561 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2313 1.1484 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9485 2.2625 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0211 3.2644 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7273 4.3989 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 4.9015 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 15 2 0 0 0 0
3 18 1 0 0 0 0
3 24 1 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 27 2 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
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 31 2 0 0 0 0
29 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(4-nitrophenyl) 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2
4.3 InChlKey
QNYRAEKLMNDRFY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)OC4=CC=C(C=C4)[N+](=O)[O-]
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
