3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-1.5432 3.3287 -1.7996 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1216 -0.8995 0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3461 -3.0474 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 -1.2111 0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7140 -3.7985 -0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 0.5004 0.1072 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5147 2.6098 1.0471 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6465 1.0839 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 1.1400 -1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4355 3.2787 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3475 2.6473 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5362 -1.0132 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 3.1814 1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 -1.7853 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7808 -1.6321 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 -3.1616 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 -3.0152 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1309 -1.8433 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4651 -1.3960 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4166 -0.2378 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8652 0.3670 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8525 0.2340 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7499 1.4436 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7370 1.3107 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1858 1.9154 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5826 0.7896 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 2.8248 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6067 0.8856 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6878 0.6271 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 0.8655 -1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4687 0.8110 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 3.1833 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2174 4.3466 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 2.9941 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5684 4.2636 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7180 2.7303 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 -1.1002 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 -3.8607 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 -3.5464 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 -0.1991 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6335 -1.9700 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 -2.0675 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 0.0097 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 -0.2274 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0989 1.9149 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0760 1.6786 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8744 2.7538 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 16 2 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 0 0 0 0
20 22 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 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[4-[(1R,3S)-3-methyl-5-oxocyclohexyl]pyridin-3-yl]carbamate
4.2 InChl
InChI=1S/C20H22N2O3/c1-14-9-16(11-17(23)10-14)18-7-8-21-12-19(18)22-20(24)25-13-15-5-3-2-4-6-15/h2-8,12,14,16H,9-11,13H2,1H3,(H,22,24)/t14-,16+/m0/s1
4.3 InChlKey
OUYCMSVDLLRVEX-GOEBONIOSA-N
4.4 Canonical SMILES
CC1CC(CC(=O)C1)C2=C(C=NC=C2)NC(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
C[C@H]1C[C@H](CC(=O)C1)C2=C(C=NC=C2)NC(=O)OCC3=CC=CC=C3
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
