3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 0 0 0 0 0 0999 V2000
-3.5895 2.4467 0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1006 -0.0047 -0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6119 -2.4379 0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 0.0261 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5928 2.4378 0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 -2.4468 0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4704 -0.0090 -0.7828 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 -0.0005 -0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 0.0025 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6760 -0.0019 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 -0.0039 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 -0.0032 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2759 -0.0169 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6549 1.2680 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8825 -0.0045 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6698 -1.2366 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8760 0.0158 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6665 1.2368 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 -1.2679 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 -0.8809 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 0.8820 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -0.8859 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2072 0.8884 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 0.8586 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2076 -0.9166 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 -0.8341 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 0.8301 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8632 1.2899 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5921 1.3243 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8804 0.8772 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8781 -0.8936 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6068 -1.2681 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 -1.2422 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8762 -0.8706 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8603 0.8959 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5968 1.2797 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 1.2411 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 -1.3014 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6130 -1.3231 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6165 3.2039 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8254 -0.0091 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6450 -3.1770 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8194 0.0330 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4508 2.5669 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7972 -2.4004 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 40 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 18 1 0 0 0 0
5 44 1 0 0 0 0
6 19 1 0 0 0 0
6 45 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
4.2 InChl
InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2
4.3 InChlKey
HHKZCCWKTZRCCL-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CNC(CO)(CO)CO)CNC(CO)(CO)CO
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
