3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 1 0 0 0 0 0999 V2000
3.4598 -0.3901 -0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3116 1.9577 1.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6121 3.2265 1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3245 -1.1958 -0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 1.5101 -0.5501 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7705 0.7818 -1.2287 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 1.1309 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4660 1.2081 -0.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1408 0.0232 -2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 2.4555 -2.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 1.0035 0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0337 2.2586 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9779 -0.4824 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0223 1.8056 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1040 -0.3475 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 -1.5197 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1279 -1.2832 1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0653 -1.0490 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 -1.5099 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4854 -1.3807 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5740 -2.7910 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3653 -2.6507 1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 -2.4163 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9147 2.8721 2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 -3.2173 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 0.2528 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9971 2.5139 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0999 0.3077 -2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 -0.1614 -3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2816 -0.9305 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 2.7569 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0438 2.3697 -3.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8430 3.2685 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2405 1.1689 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5235 1.3992 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5881 1.7085 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8261 2.8704 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 1.4556 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0636 -0.8541 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9937 -0.4479 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9219 -2.1864 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 -1.8381 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4073 -0.5052 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9487 -2.2126 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9148 -1.3396 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7687 -0.4449 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1714 -3.6414 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 -2.6802 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 -3.0930 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 -3.2742 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3796 -2.8561 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 2.5151 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3426 2.9037 2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9837 3.8684 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6395 -4.2816 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 12 2 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 25 2 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(1S)-1-phenylethyl]amino]butanoate
4.2 InChl
InChI=1S/C19H30N2O4/c1-13(14-11-9-8-10-12-14)20-15(16(22)24-7)19(5,6)21-17(23)25-18(2,3)4/h8-13,15,20H,1-7H3,(H,21,23)/t13-,15+/m0/s1
4.3 InChlKey
ANRULRPIGXTOCP-DZGCQCFKSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1)NC(C(=O)OC)C(C)(C)NC(=O)OC(C)(C)C
4.5 lsomeric SMILES
C[C@@H](C1=CC=CC=C1)N[C@H](C(=O)OC)C(C)(C)NC(=O)OC(C)(C)C
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
