3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-3.6028 -0.7969 0.2095 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4193 -2.9159 2.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 -1.0906 -0.4645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 -0.6100 1.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0808 2.7116 -0.7920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 3.5384 0.9180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4462 -1.9638 -0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2865 -0.1708 -0.4196 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3562 0.4385 0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4266 0.9971 0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 2.1386 -2.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 -1.7480 -0.6652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0391 -1.8063 0.2593 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1346 -1.7007 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 -2.9990 1.1449 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6734 -2.9747 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 -3.0050 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 -0.4667 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 -0.8093 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2751 1.3521 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 0.6665 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5205 -1.1705 -0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7690 0.0474 -2.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 2.5714 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5589 1.8253 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6329 0.9175 -1.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5810 2.2762 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8210 0.0208 -3.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1750 4.7268 1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 -1.9407 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 -0.8919 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 -0.7789 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3680 -2.5279 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9500 -3.9388 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7323 -2.9978 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4855 -3.8886 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0520 -3.8998 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 -2.1545 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 -2.5314 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1803 -3.6860 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9311 -1.7477 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9993 -0.2763 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2060 -1.7987 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2743 -1.7230 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2126 0.9939 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5131 -0.4824 -2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9171 0.2862 -3.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 2.3339 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 3.0020 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 2.2180 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2440 3.3140 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9193 1.6575 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8856 -0.1841 -3.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 -0.9340 -2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4339 0.4633 -3.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5825 5.4299 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6391 4.5208 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 5.1860 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 40 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 24 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 18 2 0 0 0 0
9 20 1 0 0 0 0
10 20 2 0 0 0 0
11 26 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
4.2 InChl
InChI=1S/C18H29N5O5S/c1-10(2)23-18(19-16(20-23)9-27-5)13-6-7-15(24)14(8-13)22-29(25,26)17-11(3)21-28-12(17)4/h10,13-15,22,24H,6-9H2,1-5H3/t13-,14+,15+/m0/s1
4.3 InChlKey
ZXQOZCWTUPBFBB-RRFJBIMHSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)S(=O)(=O)N[C@@H]2C[C@H](CC[C@H]2O)C3=NC(=NN3C(C)C)COC
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
