3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 72 0 1 0 0 0 0 0999 V2000
-4.5518 -1.8399 -0.0035 Si 0 0 0 0 0 0 0 0 0 0 0 0
-3.8266 -0.3455 0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 0.0502 0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0880 2.0969 1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0213 1.5422 0.3408 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1033 4.9498 1.3628 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6632 -0.0105 -0.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7182 1.6082 -0.6177 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8602 0.8672 -2.7665 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9346 1.1255 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0654 0.3900 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 2.0105 -2.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6307 -2.3012 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0680 2.7628 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2962 1.3013 -4.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6152 -1.8565 -1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2270 -3.1665 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2939 -3.6761 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7387 -1.2434 1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7766 -2.3765 2.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2476 2.6890 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7987 3.9289 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7821 3.8000 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 4.9844 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3413 1.3160 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0503 -0.3353 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2852 -1.7399 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 -2.8156 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7755 -1.9696 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2319 -4.1211 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9942 -3.2748 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 -4.3507 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9656 -0.8573 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 0.7407 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1622 0.0268 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 0.7854 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 1.9353 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 1.1702 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -0.4506 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 2.8922 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 2.2921 -2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 2.1391 -4.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7847 0.4758 -4.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 1.6155 -4.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3159 -2.6952 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 -1.9628 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1942 -0.9316 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6546 -3.0136 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6736 -4.1630 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5322 -3.1462 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9617 -3.6763 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5589 -4.4768 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9068 -3.9574 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3979 -1.1684 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3216 -0.2466 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3694 -1.4995 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0020 -3.1497 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2792 -1.4232 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4015 -2.6204 3.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 4.0408 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 3.8595 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6991 5.9161 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6053 0.7464 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1995 -0.2719 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 0.3495 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 -2.6495 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9891 -1.1398 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0198 -4.9588 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3755 -3.4538 -2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8924 -5.3671 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 7 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 25 2 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
5 63 1 0 0 0 0
6 23 2 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
29 31 2 0 0 0 0
29 67 1 0 0 0 0
30 32 2 0 0 0 0
30 68 1 0 0 0 0
31 32 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[4-[(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexyl]pyridin-3-yl]carbamate
4.2 InChl
InChI=1S/C26H38N2O3Si/c1-19-14-21(16-22(15-19)31-32(5,6)26(2,3)4)23-12-13-27-17-24(23)28-25(29)30-18-20-10-8-7-9-11-20/h7-13,17,19,21-22H,14-16,18H2,1-6H3,(H,28,29)/t19-,21+,22-/m0/s1
4.3 InChlKey
PRXMPDREOFIZON-NNWRFLSQSA-N
4.4 Canonical SMILES
CC1CC(CC(C1)O[Si](C)(C)C(C)(C)C)C2=C(C=NC=C2)NC(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
C[C@H]1C[C@H](C[C@H](C1)O[Si](C)(C)C(C)(C)C)C2=C(C=NC=C2)NC(=O)OCC3=CC=CC=C3
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
