3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 0 0 0 0 0 0999 V2000
3.3064 -1.4523 -0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 -2.1366 -0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3950 3.5897 -0.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7936 -5.6433 -0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7843 1.2693 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 4.3737 -0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 -3.0641 0.6262 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6527 -0.1988 0.6260 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 3.2623 0.6261 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0807 -0.8816 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3042 -0.4952 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2228 1.3771 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2233 -1.3770 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3037 0.4954 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0811 0.8818 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 -1.8008 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6635 -1.0116 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4557 2.8125 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 -4.0774 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 -0.5809 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0196 4.6576 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0411 -4.9705 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8254 -0.1475 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 5.1181 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 -2.4450 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3273 0.8585 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 1.5865 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -3.2896 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 0.6858 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2957 2.6028 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9977 -3.5953 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7979 -4.6656 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1127 -1.6654 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4396 -0.0921 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 5.2602 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6419 4.7562 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8280 -5.7254 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2089 -4.3973 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8726 -0.4518 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4131 -0.5783 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0455 6.1770 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 4.9765 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 -4.9637 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8499 1.5287 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 3.4348 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 22 1 0 0 0 0
4 43 1 0 0 0 0
5 23 1 0 0 0 0
5 44 1 0 0 0 0
6 24 1 0 0 0 0
6 45 1 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 28 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 24 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N,3-N,5-N-tris(2-hydroxyethyl)benzene-1,3,5-tricarboxamide
4.2 InChl
InChI=1S/C15H21N3O6/c19-4-1-16-13(22)10-7-11(14(23)17-2-5-20)9-12(8-10)15(24)18-3-6-21/h7-9,19-21H,1-6H2,(H,16,22)(H,17,23)(H,18,24)
4.3 InChlKey
RGWJKANXFYJKHN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C=C(C=C1C(=O)NCCO)C(=O)NCCO)C(=O)NCCO
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
