3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 0 0 0 0 0 0999 V2000
4.4145 -0.9122 -0.8626 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4494 4.1912 -0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9616 -3.3053 -0.9869 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4986 -0.3228 -1.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7824 2.2879 -1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 -1.7369 -1.9927 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -0.9072 0.7242 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0507 1.6519 0.7872 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4866 -0.8039 0.7799 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 -1.9821 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 -1.6761 1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7465 0.2057 1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3123 1.6071 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 0.2927 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 1.3661 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3555 -1.7543 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3005 2.9223 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7216 -1.1961 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -0.9148 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6902 3.0713 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3723 -2.0847 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 -2.4554 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 -2.7441 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6440 -1.1520 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 -2.6236 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2357 -0.0310 2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8103 0.2367 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0551 1.9028 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 2.3179 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 0.0185 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 0.8078 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6649 2.2705 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 1.0359 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 -2.1994 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8490 -2.5699 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2170 3.7712 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3009 2.9533 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 -1.7190 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2546 -0.3286 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -0.3740 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0778 4.2818 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7372 -3.8656 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 40 1 0 0 0 0
2 20 1 0 0 0 0
2 41 1 0 0 0 0
3 21 1 0 0 0 0
3 42 1 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 21 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
4.2 InChl
InChI=1S/C12H21N3O6/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21)
4.3 InChlKey
JHALWMSZGCVVEM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=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
