3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-7.4691 2.4042 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2034 -3.7201 -0.8597 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 -0.7998 -0.1838 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2945 -3.4520 1.4159 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 0.2382 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0747 0.9568 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1855 -0.3775 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4952 1.3809 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1895 1.9948 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2972 0.6640 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5197 -0.5577 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 -1.6032 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0614 0.7528 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 -0.0278 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 -1.3383 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3079 1.0178 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6393 0.2475 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 -2.9829 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8416 1.0624 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3778 0.7787 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5012 -0.5701 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 1.3308 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8704 -0.3045 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5160 1.5965 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6702 -0.0860 -0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3638 1.3946 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5769 0.9583 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 1.4512 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3269 0.2243 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5016 -1.1905 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0333 -0.8297 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8841 0.6720 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8865 2.8166 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3507 2.4511 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 0.1882 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 1.3968 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2044 -1.7428 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5856 2.8468 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7149 1.6095 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4442 -2.1795 0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6175 2.0563 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0373 1.9480 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1486 -1.4054 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5188 1.9762 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 -0.9502 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8960 2.4403 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6015 -1.0010 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7275 0.1941 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3259 -0.3208 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2836 0.5386 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7987 2.2246 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4179 1.6899 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 -4.4058 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1724 -2.8650 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 18 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 18 1 0 0 0 0
4 53 1 0 0 0 0
4 54 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 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 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 42 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-hydroxycyclohexyl)amino]-5-(4-propan-2-ylphenyl)benzamide
4.2 InChl
InChI=1S/C22H28N2O2/c1-14(2)15-3-5-16(6-4-15)17-7-12-21(20(13-17)22(23)26)24-18-8-10-19(25)11-9-18/h3-7,12-14,18-19,24-25H,8-11H2,1-2H3,(H2,23,26)
4.3 InChlKey
JMGDXIHGWTVBMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)C2=CC(=C(C=C2)NC3CCC(CC3)O)C(=O)N
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
