3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
-1.3474 1.9584 0.2095 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5573 1.6057 0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 2.2083 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 0.0257 -0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 -1.4903 0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4946 -0.9679 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6035 0.5678 -0.2788 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8728 -1.6036 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 -0.6194 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 0.7158 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 -1.4320 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3911 -3.0663 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3715 -1.3343 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 3.4051 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 -0.4048 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0184 0.4316 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2145 1.0585 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 0.6664 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7800 -2.2121 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5430 -0.4762 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6655 -1.5042 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9536 -3.2818 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6239 -3.2771 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2143 -3.7712 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7981 -2.2413 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -0.9956 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1741 -0.5945 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8411 3.6347 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5869 3.2067 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 4.2325 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 1.4274 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3260 1.2508 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5479 0.5119 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 -0.5266 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
5 15 2 0 0 0 0
6 9 2 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z)-(3,3-dimethyl-1-methylsulfonylbutan-2-ylidene)amino] N-methylcarbamate
4.2 InChl
InChI=1S/C9H18N2O4S/c1-9(2,3)7(6-16(5,13)14)11-15-8(12)10-4/h6H2,1-5H3,(H,10,12)/b11-7+
4.3 InChlKey
PZOIECHFNQBYRT-YRNVUSSQSA-N
4.4 Canonical SMILES
CC(C)(C)C(=NOC(=O)NC)CS(=O)(=O)C
4.5 lsomeric SMILES
CC(C)(C)/C(=N/OC(=O)NC)/CS(=O)(=O)C
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
