3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 48 0 1 0 0 0 0 0999 V2000
0.6315 1.0561 0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6246 1.0318 -1.6180 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3685 -1.3281 0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7120 0.6606 -0.3329 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 -0.4937 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5114 -2.5676 1.1301 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 0.0870 0.7300 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5727 0.1102 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7834 -1.0210 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8574 -2.3890 -0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8983 -1.2626 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0998 -2.3855 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 1.4433 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 -2.3131 -2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0332 1.7875 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 1.4371 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5178 1.1935 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6484 1.5701 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9822 1.7257 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 3.1029 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1444 -1.4451 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4603 -0.1175 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8476 0.4014 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6055 -1.1082 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2347 -0.8283 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 -3.3443 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 -1.4952 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 -1.2637 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8001 -2.6817 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -3.1399 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 2.2203 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 -1.3896 -2.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 -2.3653 -2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8756 -3.1537 -2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 1.8609 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 2.7805 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8097 1.1095 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 1.0728 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0346 2.4569 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5111 0.8328 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 2.5552 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 0.8925 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 3.7982 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3084 3.0721 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5754 3.4420 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2426 -0.6543 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0418 -3.3522 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4999 -2.6428 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 19 2 0 0 0 0
5 21 1 0 0 0 0
5 46 1 0 0 0 0
6 21 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3Z)-3-(carbamoylhydrazinylidene)butanoate
4.2 InChl
InChI=1S/C15H27N3O3/c1-9(2)12-6-5-10(3)7-13(12)21-14(19)8-11(4)17-18-15(16)20/h9-10,12-13H,5-8H2,1-4H3,(H3,16,18,20)/b17-11-/t10-,12-,13+/m0/s1
4.3 InChlKey
BQFQOKZROFZLAI-IERXYHKESA-N
4.4 Canonical SMILES
C[C@H]1CC[C@H]([C@@H](C1)OC(=O)C/C(=N\NC(=O)N)/C)C(C)C
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
