3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 0 0 0 0 0 0999 V2000
2.4805 3.6603 0.4575 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 3.0706 1.5647 O 0 5 0 0 0 0 0 0 0 0 0 0
3.2260 4.8722 0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7654 3.7093 -0.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5721 -1.2777 -0.8615 N 0 3 0 0 0 0 0 0 0 0 0 0
2.8116 -1.8157 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2286 0.0646 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1688 -3.1504 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6817 -2.2504 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 -1.0501 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3067 -3.7891 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1694 1.1189 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1440 -2.9355 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8206 -2.4916 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 2.4745 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0080 -1.7207 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 -1.2742 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -0.4825 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 -0.1255 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4076 0.6325 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4080 1.0182 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6120 1.7424 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 -1.1104 0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4950 -1.9249 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8545 0.3680 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8730 -0.1084 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5453 -3.0731 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 -3.8930 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3075 -1.7480 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2437 -3.1422 -1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2750 -2.5036 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4622 -2.0075 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1594 -0.3890 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 -0.6172 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9499 -4.0442 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9085 -4.7385 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 1.2650 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5262 0.8073 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5337 -2.0563 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 -3.5222 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 -1.8501 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1861 -3.3700 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 2.4010 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 2.8620 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6364 -0.8379 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 -2.3480 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4043 -2.1612 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5112 -0.6613 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6864 -1.0770 1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8233 0.4323 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7281 0.4870 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5670 -1.0409 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0557 1.5370 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9046 0.0087 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7501 0.1199 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9216 1.6635 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1404 1.1099 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3139 2.0098 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3082 2.6630 0.0457 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 23 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 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-[dodecyl(dimethyl)azaniumyl]propane-1-sulfonate
4.2 InChl
InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3
4.3 InChlKey
IZWSFJTYBVKZNK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC[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
