3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
3.6562 -1.1807 0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1488 -0.3896 -0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1262 0.4918 -0.3869 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 1.0300 0.2767 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 -0.8512 -0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5064 -1.6926 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4371 -0.0199 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7514 1.1151 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0402 0.0614 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5253 1.8875 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2764 1.4217 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 -2.5915 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2808 -2.5266 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7812 3.2352 0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 0.0094 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9687 -1.5145 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7194 -1.0470 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3290 -0.6273 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2000 0.4336 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2462 0.7213 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4651 1.7914 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5374 2.0403 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 -3.1697 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6531 -2.0190 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8281 -3.3039 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 -3.1021 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5347 -1.9092 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5257 -3.2406 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2992 3.8837 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4061 3.1323 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8567 3.7408 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 1.4775 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 0.8330 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9925 2.0053 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 3 1 0 0 0 0
2 9 2 3 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 15 1 0 0 0 0
4 33 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[[(6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-ylidene]amino]urea
4.2 InChl
InChI=1S/C11H19N3O/c1-7(2)9-5-4-8(3)6-10(9)13-14-11(12)15/h6-7,9H,4-5H2,1-3H3,(H3,12,14,15)/t9-/m1/s1
4.3 InChlKey
MMHNCDFKONMERY-SECBINFHSA-N
4.4 Canonical SMILES
CC1=CC(=NNC(=O)N)[C@H](CC1)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
