3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-8.1139 -0.3449 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6231 -1.4858 0.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3268 0.2147 -0.1397 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 0.0256 -0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9308 0.5810 -0.1903 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1775 0.1026 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2457 -0.6953 0.4050 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5056 1.4066 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3448 -1.0761 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 1.0513 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 -0.9012 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 0.3061 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9342 -0.0666 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3740 1.4651 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5276 -0.7571 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6861 0.3219 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6508 -0.5531 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7659 1.5559 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9195 -0.6660 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5387 0.4904 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0778 0.2291 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0425 -0.6457 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 -0.2547 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8778 -0.3760 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7806 0.0721 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6691 1.8703 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 2.1444 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4285 -1.5564 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2301 -1.7433 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 0.6853 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4471 1.9698 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 -0.5187 -1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 -1.8901 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8036 2.3098 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 -1.6681 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1886 0.6911 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 -0.8546 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2354 2.4618 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4487 -1.5302 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5694 0.5471 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 -1.0205 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3120 1.4527 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5052 -0.5537 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8541 -0.0670 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6231 1.1379 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3656 1.0225 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8278 -0.7969 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8013 -0.1647 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 25 1 0 0 0 0
2 24 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 46 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
17 22 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-amino-3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]urea
4.2 InChl
InChI=1S/C18H23N5O2/c1-25-17-8-6-16(7-9-17)23-12-10-22(11-13-23)15-4-2-14(3-5-15)20-18(24)21-19/h2-9H,10-13,19H2,1H3,(H2,20,21,24)
4.3 InChlKey
SJJKOFVYSSHYQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)NC(=O)NN
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
