3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
6.0175 -1.7727 -0.0750 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1126 -1.4821 -1.5048 O 0 5 0 0 0 0 0 0 0 0 0 0
7.2967 -2.0036 0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9501 -2.7002 0.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2605 1.8601 -0.0285 N 0 3 0 0 0 0 0 0 0 0 0 0
1.2788 0.7623 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 1.4891 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1447 1.2782 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5047 2.1603 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 3.1480 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2129 0.1997 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1325 0.1819 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6449 0.7348 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 -0.3513 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4750 -0.2391 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1195 0.2282 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1866 -0.8644 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6156 -0.3351 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6771 -1.4357 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0775 -0.8584 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3878 0.3527 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 -0.0300 -0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4425 1.4005 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3061 2.3145 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2770 1.7103 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 2.0556 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3557 2.8427 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 2.6385 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6895 1.2292 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 3.5809 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5856 3.8649 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 2.9179 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 -0.5935 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 -0.2617 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4200 -0.6284 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 0.2592 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8035 1.4976 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7633 1.2364 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 -0.8232 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5368 -1.1331 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2440 0.5110 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 -0.3685 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1894 0.7201 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3076 0.9938 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0970 -1.3767 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9999 -1.6176 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8174 0.3824 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6936 0.2189 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6098 -1.9963 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4942 -2.1448 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1854 -0.3165 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8215 -1.6610 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3017 -0.1684 0.6486 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 15 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 21 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 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-[decyl(dimethyl)azaniumyl]propane-1-sulfonate
4.2 InChl
InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3
4.3 InChlKey
WKALLSVICJPZTM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC[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
