3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
1.9776 2.1080 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7951 -1.3330 -0.0982 O 0 5 0 0 0 0 0 0 0 0 0 0
6.7735 0.8496 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 -0.0252 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 -0.3023 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5380 -0.1499 -0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1767 -0.2460 0.0033 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.3101 -0.4023 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5728 -1.1138 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 0.8316 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 -1.4822 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0909 0.4552 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3891 0.6303 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3925 -1.1972 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7997 1.0228 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8025 -0.8036 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9683 -0.2770 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8822 0.2260 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6530 0.9293 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6780 -1.4728 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0473 0.9397 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 -1.4624 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7570 -0.2560 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 2.5311 1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3747 -1.0934 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0451 -2.0591 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5411 -0.4745 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4780 1.5676 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 1.3249 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -1.8980 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1714 -2.2596 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1178 -0.1672 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4415 1.3702 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9149 1.5679 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 -0.0175 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4518 -1.9786 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 -1.6318 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7366 1.7950 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3269 1.4640 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3322 -1.7127 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7392 -0.1468 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4446 -0.6587 0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4424 0.6726 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8658 0.9415 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1804 -2.4292 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5546 1.8949 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5925 -2.4124 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 1.7931 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 2.6957 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 3.4750 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 24 1 0 0 0 0
2 7 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 45 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
M CHG 2 2 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
1-[1-(2-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
4.2 InChl
InChI=1S/C17H26N4O3/c1-18-9-11-19(12-10-18)14-5-7-20(8-6-14)16-4-3-15(21(22)23)13-17(16)24-2/h3-4,13-14H,5-12H2,1-2H3
4.3 InChlKey
UQTCIVXKZRYJMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])OC
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
