3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-0.3355 1.0507 -1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 -0.1749 -0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1013 -0.3831 0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4762 -0.7559 -0.7346 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3527 0.3026 -0.7229 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0614 -0.9872 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 1.6010 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5230 0.3200 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4130 1.3656 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 -2.0782 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 0.2439 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5061 -0.2313 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3072 -0.9447 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0521 0.6268 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6926 -0.7957 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4374 0.7758 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2577 0.0646 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2860 -0.3630 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 0.5371 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9136 -1.6749 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3192 -1.4677 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 2.3220 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5955 2.0634 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3809 0.7144 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8706 0.1270 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6209 1.0419 2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8071 2.3089 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8727 -2.7652 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2627 -2.5761 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6115 -1.9143 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 -0.7825 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 -1.0285 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8774 -1.6176 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 1.2104 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 -1.3496 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8790 1.4454 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3363 0.1807 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-methylcyclohexyl)-3-phenylurea
4.2 InChl
InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)
4.3 InChlKey
JXVIIQLNUPXOII-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCCCC1NC(=O)NC2=CC=CC=C2
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
