3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
2.7892 2.2945 2.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3006 -2.5692 -1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8313 2.2980 -2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2592 -2.6114 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 2.4468 0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6728 -0.5503 -1.8456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3925 2.4427 -0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6584 -0.5907 1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8588 -0.2550 0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 -0.2518 -0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 -0.2596 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4534 -0.2292 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 0.2674 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2848 -1.6020 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 0.2644 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2591 -1.6090 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 1.7658 1.2941 C 1 0 0 0 0 0 0 0 0 0 0 0
3.4776 -1.4925 -1.0881 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.6120 1.7648 -1.2825 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.4514 -1.5237 1.0786 C 1 0 0 0 0 0 0 0 0 0 0 0
0.2218 0.6362 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 -1.1120 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 -1.0500 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 0.6954 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7680 0.0588 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4308 -0.1544 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5260 -2.1457 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5330 -2.2060 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 0.0375 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 -0.1464 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4951 -2.1524 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 -2.2070 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 3.2732 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0633 -2.4898 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7803 3.2776 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0216 -2.5478 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 33 1 0 0 0 0
2 18 1 0 0 0 0
2 34 1 0 0 0 0
3 19 1 0 0 0 0
3 35 1 0 0 0 0
4 20 1 0 0 0 0
4 36 1 0 0 0 0
5 17 2 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 20 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
M ISO 4 17 13 18 13 19 13 20 13
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[bis(hydroxycarbonylmethyl)amino]ethyl-(hydroxycarbonylmethyl)amino]acetic acid
4.2 InChl
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/i7+1,8+1,9+1,10+1
4.3 InChlKey
KCXVZYZYPLLWCC-HZKSPUCSSA-N
4.4 Canonical SMILES
C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
4.5 lsomeric SMILES
C(CN(C[13C](=O)O)C[13C](=O)O)N(C[13C](=O)O)C[13C](=O)O
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
