3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-2.7244 -2.9790 1.4058 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4722 -3.4313 -1.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8105 -0.7030 1.5583 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4283 3.5618 0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7227 -0.7505 0.5381 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 0.2545 -0.1647 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.3227 -1.2382 0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 -2.4938 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 1.1349 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1664 -1.1717 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8507 -3.0246 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 -0.1536 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3211 -1.9906 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9712 1.2882 0.0844 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8979 0.8953 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1859 1.9564 1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 -0.1844 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6500 1.4281 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3162 2.2059 -1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6005 3.2665 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6346 -0.7478 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4298 0.0906 -1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2309 3.0270 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6450 -2.4408 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 -0.3340 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3834 2.6103 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 -1.4035 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 -3.4991 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9492 4.8265 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3598 1.7384 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 -0.7214 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9629 -1.3963 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5635 -3.9501 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 -3.3006 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0670 0.7009 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9018 0.2127 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 -1.7415 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1513 -2.4030 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7268 0.9386 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 0.3621 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7786 0.2471 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0954 1.3926 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 2.1701 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2076 2.2303 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7182 1.6455 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 2.7923 -2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8271 1.9948 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3095 3.7988 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7219 3.9141 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3231 -1.3660 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9385 -1.4064 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3771 -0.3900 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8614 0.2454 -2.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4545 3.9882 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1861 2.5022 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 -0.6933 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 0.4402 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6211 2.9712 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9164 2.4893 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 -3.5449 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9105 -4.5216 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7967 5.5149 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 5.2279 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5036 4.7405 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 28 1 0 0 0 0
2 8 1 0 0 0 0
2 60 1 0 0 0 0
3 17 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 24 1 0 0 0 0
7 27 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 28 2 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
cyclohexyl-[4-hydroxy-4-[2-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-4-yl]piperidin-1-yl]methanone
4.2 InChl
InChI=1S/C22H35N3O3S/c1-28-15-18-8-5-11-25(18)14-20-23-19(16-29-20)22(27)9-12-24(13-10-22)21(26)17-6-3-2-4-7-17/h16-18,27H,2-15H2,1H3/t18-/m1/s1
4.3 InChlKey
JMLCFVPYDUKBAI-GOSISDBHSA-N
4.4 Canonical SMILES
COC[C@H]1CCCN1CC2=NC(=CS2)C3(CCN(CC3)C(=O)C4CCCCC4)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
