3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-3.9314 0.4237 0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0060 -3.0035 -0.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5294 0.4129 0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0016 -1.0856 0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 -0.6259 2.1716 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6992 -1.4853 1.7772 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9346 -1.0550 -1.0377 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3987 -2.5502 -0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 0.7166 -0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7797 1.9217 -0.3939 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2915 0.5833 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 1.8561 0.2618 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4134 0.8243 -2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 1.5827 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9717 3.1453 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3438 3.1387 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 1.7501 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6580 0.7826 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0122 -0.2315 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5516 0.4974 -3.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7770 -0.0994 -2.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5190 -0.4421 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8723 -1.4565 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 4.4308 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8653 0.4752 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8209 -2.2545 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2429 -1.8375 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3985 -0.8310 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5316 -1.3764 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4506 -2.3007 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0591 -1.7843 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3069 -0.1218 -1.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4603 -0.2197 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3964 2.2156 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -0.3076 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1229 0.3804 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 1.8958 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0794 1.8458 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0976 1.3812 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3382 2.4452 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5124 4.0895 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 2.5862 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4805 1.7915 2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3046 1.1972 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2829 1.5499 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5903 0.4751 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1604 -0.5669 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 -0.5086 -3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 1.2059 -3.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 0.5352 -4.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5620 -1.1273 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0087 -0.1399 -3.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6977 0.2367 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3601 -0.1025 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9346 -1.1457 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2442 -1.8739 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2528 -2.2274 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3866 4.5012 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 5.3046 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9563 4.4995 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 -2.8686 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8871 -2.9225 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7106 -1.3128 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2824 -1.1942 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9100 -2.7103 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4834 -2.8025 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5860 -1.7186 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4427 0.8888 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2468 -0.3721 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7784 -0.2003 -2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 28 1 0 0 0 0
2 27 1 0 0 0 0
2 65 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 25 2 0 0 0 0
6 28 2 0 0 0 0
7 29 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 30 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
15 41 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 42 1 0 0 0 0
17 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 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 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
2-[4-[[(1S,4S,6S)-3-methyl-4-[[5-(3-methylimidazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]piperazin-1-yl]ethanol
4.2 InChl
InChI=1S/C24H38N6O2/c1-17(2)21-12-19(13-23-26-27-24(32-23)22-14-25-16-28(22)4)18(3)11-20(21)15-30-7-5-29(6-8-30)9-10-31/h11,14,16-17,19-21,31H,5-10,12-13,15H2,1-4H3/t19-,20-,21-/m0/s1
4.3 InChlKey
CRKANTHHUDYECC-ACRUOGEOSA-N
4.4 Canonical SMILES
CC1=C[C@H]([C@@H](C[C@H]1CC2=NN=C(O2)C3=CN=CN3C)C(C)C)CN4CCN(CC4)CCO
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
