3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
2.9651 -0.8661 -0.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 0.7312 0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2069 0.4394 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3939 4.1060 -0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 2.3931 -1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 0.7820 -0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1222 -1.6139 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8438 1.8987 0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8672 -2.2505 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3400 -2.6894 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3180 -0.6644 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2439 1.4374 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6062 0.1486 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2751 0.2622 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2602 2.7879 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2932 -0.4719 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3667 0.2224 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1537 -1.8395 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3131 -0.4598 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1000 -2.5216 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1797 -1.8317 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6147 2.4544 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5954 -3.0478 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 -2.6937 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 -1.5644 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2161 -3.3083 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 -3.3436 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4744 -2.2368 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3466 -0.0199 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2562 -1.2318 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3394 -0.0090 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1831 0.7796 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 2.3039 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0695 0.4251 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 1.1064 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 -0.4036 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4790 1.2915 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 -2.3862 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1535 0.0773 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9959 -3.5898 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9163 -2.3628 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 4.6815 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 15 1 0 0 0 0
4 42 1 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoic acid
4.2 InChl
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
4.3 InChlKey
DMBKPDOAQVGTST-GFCCVEGCSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(COCC1=CC=CC=C1)C(=O)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](COCC1=CC=CC=C1)C(=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
