3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
2.2438 -0.2450 -0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3352 -0.0827 -0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0752 1.0036 -0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 -2.1768 0.4419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 -2.0850 0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2911 4.1237 1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3494 3.6716 -1.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 -0.3314 -0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 -0.8751 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6537 -0.6162 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 -1.2814 1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 0.1417 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5801 -2.0982 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8113 -1.8213 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6453 0.4829 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 -1.0250 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 -1.0140 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3025 -0.9299 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 1.8655 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2686 3.2929 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1124 -2.1743 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -1.5071 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3534 -0.4717 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 1.0413 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4523 0.4702 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5992 -0.2682 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0373 -2.9717 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 -1.8658 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6179 -2.4301 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3167 -2.7316 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8705 -2.0843 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 -1.6017 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4869 0.8121 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5019 1.3670 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6830 0.1489 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4373 -0.2557 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8955 -1.1596 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3528 -1.9690 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9955 1.6184 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7965 1.7767 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3803 5.0635 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 20 1 0 0 0 0
6 41 1 0 0 0 0
7 20 2 0 0 0 0
8 17 1 0 0 0 0
8 18 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 15 1 0 0 0 0
10 16 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyacetic acid
4.2 InChl
InChI=1S/C12H21NO7/c1-11(2,3)19-9(16)13(18-7-8(14)15)10(17)20-12(4,5)6/h7H2,1-6H3,(H,14,15)
4.3 InChlKey
PXAKWBDTOCTFOJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)OCC(=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
