3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
-4.0582 -0.0183 0.1690 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7708 -0.0148 0.4669 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 -2.4414 -0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3299 2.4438 -0.1738 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 0.2000 -1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1730 1.1546 1.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2935 -1.3542 0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 0.0074 0.6370 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3887 0.0008 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 0.0065 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 0.0022 1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4832 -1.2519 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4804 1.2530 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3475 0.0020 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4894 0.0103 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 -0.8142 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 -0.8783 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 0.8971 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 0.8984 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3889 -0.8678 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4720 -1.3004 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 -1.2707 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 1.2721 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 1.3031 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4264 0.8768 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 -0.8830 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 -0.8609 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 0.9203 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4144 -0.0092 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1334 -2.5607 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 2.4025 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 1.1032 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 29 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 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
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propane-1-sulfonic acid
4.2 InChl
InChI=1S/C7H17NO6S/c9-4-7(5-10,6-11)8-2-1-3-15(12,13)14/h8-11H,1-6H2,(H,12,13,14)
4.3 InChlKey
YNLCVAQJIKOXER-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CNC(CO)(CO)CO)CS(=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