3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 60 0 0 0 0 0 0 0999 V2000
-4.4525 -1.8165 -1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5787 -0.0719 0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 -1.8588 0.7298 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5448 0.7298 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8520 1.6725 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4451 1.5049 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1173 2.8167 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7078 2.6495 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 3.5798 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -1.1628 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -1.0210 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -2.0372 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 -0.2072 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2012 -2.1187 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1054 -1.2947 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8428 -0.1605 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2295 -2.9691 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5386 -3.1204 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9203 0.6601 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2266 0.7685 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2387 1.6568 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5257 1.8001 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1758 0.0396 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1451 1.1187 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6071 2.0989 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2941 1.9202 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8618 0.8290 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 2.4200 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7128 3.5048 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4167 3.2219 1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9552 2.2492 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 4.3465 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8054 4.1035 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1693 0.3014 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 -0.1642 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 -1.5900 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2899 -0.5522 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8711 -2.0223 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 -1.6226 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 -3.0442 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6699 -0.6523 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1385 0.8115 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5922 -1.1058 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0219 -2.5501 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6736 0.2650 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2131 -1.1821 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 -3.9668 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4269 -2.5167 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 -3.7708 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3580 -3.5847 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5300 1.6680 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1235 0.2113 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 -1.3529 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6493 -0.2322 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0190 1.1846 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8096 2.6515 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4685 1.2321 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3337 2.2544 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9980 0.8257 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2351 2.4373 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 4 1 0 0 0 0
2 15 1 0 0 0 0
2 34 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
3 53 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 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 13 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 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclohexyl-3-dodecylurea
4.2 InChl
InChI=1S/C19H38N2O/c1-2-3-4-5-6-7-8-9-10-14-17-20-19(22)21-18-15-12-11-13-16-18/h18H,2-17H2,1H3,(H2,20,21,22)
4.3 InChlKey
POEWFBSYPFIYSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCNC(=O)NC1CCCCC1
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
