3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
-5.0127 0.8866 0.0949 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 -0.3008 0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5446 -0.4165 0.4904 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.5807 2.0281 0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8555 1.0777 -1.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 1.7847 -0.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4114 -1.5532 -0.1782 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.1212 -0.3838 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0510 -1.5662 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5732 -0.3094 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5028 -1.4062 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0728 -2.8567 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 -0.2795 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3467 0.8349 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8162 0.8014 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 0.6346 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6606 -0.6128 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0798 1.6370 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6437 0.5532 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0398 -0.5117 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0955 -1.6796 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 -2.4409 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1004 -1.2364 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -0.1857 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 -0.3623 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4894 -1.7377 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 -2.0535 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 -3.6827 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -2.9493 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1379 -2.8781 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2882 0.5977 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6635 -0.1492 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8839 1.7988 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3782 0.7223 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0992 -0.7383 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4937 -1.4913 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7250 -0.5905 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1234 1.5754 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7737 2.5425 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
4.2 InChl
InChI=1S/C11H21NO5S/c1-10(2)11(13)17-8-7-12(3,4)6-5-9-18(14,15)16/h1,5-9H2,2-4H3
4.3 InChlKey
BCAIDFOKQCVACE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
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
