3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
-3.4723 -2.4736 0.1000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4960 -1.9511 1.0038 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.9454 -3.4741 -0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 -2.7809 0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7089 2.4442 -0.0463 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.5687 2.0009 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2114 1.3003 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5593 1.4604 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8807 2.9117 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 3.6126 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 0.0839 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 0.9639 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8711 0.3728 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0941 -1.0860 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 -0.0213 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 -0.6425 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4190 -1.0669 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4864 -1.6544 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9032 1.2711 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2147 2.8736 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0967 1.6743 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4614 1.0762 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2231 0.6078 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 2.2243 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7577 3.0741 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5825 3.8511 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0791 2.1690 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6360 3.2538 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 4.0189 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8135 4.3764 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3412 0.3390 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7081 -0.2782 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5003 0.2066 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2297 1.8006 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 1.1061 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 -0.5049 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0077 -0.8097 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3456 -1.4087 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 -0.7371 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5406 0.8629 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7587 -1.5144 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4674 0.0810 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1411 -1.8097 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8363 -0.2033 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1115 -2.5393 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8106 -0.9235 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3617 -1.9519 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 14 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 10 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
M CHG 2 2 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate
4.2 InChl
InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3
4.3 InChlKey
QZRAABPTWGFNIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC[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
