3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
-6.8842 1.0554 0.4672 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.1185 3.4035 -1.6233 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0582 1.5475 0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2097 0.6569 0.5303 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 -0.7072 1.2090 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 0.3207 1.1487 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 -0.7330 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1230 -0.3524 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3543 0.1973 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6463 -0.2776 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8699 0.2528 1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6604 0.7549 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 -1.9801 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0040 1.6511 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4910 0.4823 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5174 1.7845 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7098 -2.7929 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8678 2.6464 -2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9456 -2.6412 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2224 -3.7000 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8972 1.0482 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2494 -3.3967 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 -4.4553 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 -4.3038 -1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2359 0.7523 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 2.0605 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2445 1.4684 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5759 2.7767 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 2.4807 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0606 -1.7486 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 0.6121 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 -1.0903 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 -0.1532 3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 1.2200 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8734 0.0381 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 -1.2827 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 -0.7242 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2772 0.9771 2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1037 1.2183 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1254 -0.2342 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2688 -1.8557 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2987 -2.5450 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5643 2.6463 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 1.2500 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9669 0.7927 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9576 2.2272 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2239 -0.3940 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4574 3.6555 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9543 2.7307 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4729 2.2113 -3.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6989 -1.9650 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 -3.8324 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -3.2834 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6441 -5.1623 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 -4.8932 -2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4891 -0.0385 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 2.3191 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3017 3.5587 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 29 1 0 0 0 0
3 15 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 15 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 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 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 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 51 1 0 0 0 0
20 23 2 0 0 0 0
20 52 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 24 2 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 28 2 0 0 0 0
26 57 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3,4-dichlorophenyl)urea
4.2 InChl
InChI=1S/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)
4.3 InChlKey
VPHJABWIKCBGMC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCN1CCC(CC1)N(CC2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)Cl)Cl
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
