3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 1 0 0 0 0 0999 V2000
3.0048 -0.3182 -0.2456 Si 0 0 0 0 0 0 0 0 0 0 0 0
1.4156 -0.7354 0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 0.6089 -0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4148 -3.6440 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0811 -0.0281 1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3112 -1.1596 -0.4867 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3606 1.4624 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8314 1.8168 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1127 1.6586 1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4406 2.4249 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3262 -0.4878 -2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2125 -1.4414 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 -2.0404 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 -2.1645 0.1904 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0582 -3.5570 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4486 1.6776 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 -0.1807 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5305 2.5946 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0673 2.4340 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 1.0794 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5372 1.1890 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0429 2.8560 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0649 1.7228 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3011 2.6987 2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0771 1.4265 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7706 1.0288 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6097 2.3687 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6223 3.4644 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 2.2160 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1904 -1.5265 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6340 0.1344 -2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3488 -0.1933 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0567 -2.4839 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 -1.1798 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 -1.3698 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 -2.7914 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 -2.2254 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6056 -1.9843 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4894 -4.3279 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0195 -3.7752 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3457 -1.1750 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 2.7919 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0204 3.5580 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2559 2.2109 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6875 1.7662 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 2.8239 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6870 3.2718 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 0.7312 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3124 1.8270 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 0.2272 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9145 -2.9657 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 15 1 0 0 0 0
4 51 1 0 0 0 0
5 17 2 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 41 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 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropan-2-yl]carbamate
4.2 InChl
InChI=1S/C14H31NO4Si/c1-13(2,3)19-12(17)15-11(9-16)10-18-20(7,8)14(4,5)6/h11,16H,9-10H2,1-8H3,(H,15,17)/t11-/m0/s1
4.3 InChlKey
OKOFEVZCVGPZCQ-NSHDSACASA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CO)CO[Si](C)(C)C(C)(C)C
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CO)CO[Si](C)(C)C(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
