3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 43 0 0 0 0 0 0 0999 V2000
-4.0974 0.5751 -1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0977 0.5827 1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5490 -0.7682 0.1693 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5374 -0.7673 -0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 1.4388 0.5300 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 1.4313 -0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 -1.8566 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7525 -1.9015 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 -1.8856 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 -1.8627 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1661 -1.9016 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 -1.8932 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0015 0.4275 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9994 0.4282 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2024 1.2397 1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8009 2.7490 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2040 1.2240 -1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8157 2.7404 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 -0.9491 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9410 -2.7087 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9644 -1.0506 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 -2.8138 -0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4732 -2.7721 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 -1.0128 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4551 -0.9577 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4473 -2.7208 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7757 -1.9320 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3959 -2.7985 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 -2.7972 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7547 -1.9170 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4673 -0.8654 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4587 -0.8718 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1588 1.0222 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 0.4016 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 2.1379 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7954 2.9165 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8609 2.8143 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1078 3.5118 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1592 1.0092 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8340 0.3814 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5212 2.1175 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8107 2.8979 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 2.8119 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1277 3.5059 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 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
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[6-(dimethylcarbamoylamino)hexyl]-1,1-dimethylurea
4.2 InChl
InChI=1S/C12H26N4O2/c1-15(2)11(17)13-9-7-5-6-8-10-14-12(18)16(3)4/h5-10H2,1-4H3,(H,13,17)(H,14,18)
4.3 InChlKey
JZGGZNWADMJJCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=O)NCCCCCCNC(=O)N(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
