3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-0.2837 -2.3064 -1.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6410 5.3601 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5631 -2.4809 0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9162 0.0859 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4757 1.4556 0.9791 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 -0.8321 0.1371 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 -1.6478 -1.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0839 -2.2074 1.5857 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7053 0.3533 0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3546 -1.0229 0.6488 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3380 -1.2399 -0.7797 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0796 -1.9921 -0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1929 0.1996 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4945 2.7366 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0992 -1.3751 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5747 -1.8669 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 3.8789 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8341 2.9686 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 -2.2206 1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6401 5.2253 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 4.3651 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2859 -1.3615 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0037 -2.1322 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5642 -0.9998 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7821 -1.1235 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6131 -1.9193 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7514 0.2696 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8491 -1.5694 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9875 0.6193 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0364 -0.3000 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5989 1.0800 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 0.4788 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8529 -1.1006 1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3932 -1.2410 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2810 -2.9441 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5228 0.9159 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8127 0.3685 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 1.3369 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3073 2.7624 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 3.8401 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7574 3.7796 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0080 2.2339 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 2.8818 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7986 -2.9181 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0088 -0.1728 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 -2.8386 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4235 5.3528 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 6.0367 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1226 4.4706 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 4.5544 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5876 -1.1033 -1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5149 -2.3179 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9154 -3.0791 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7758 -1.5246 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2566 -0.9221 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4878 -2.9149 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9593 1.0143 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6659 -2.2853 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1345 1.6087 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9991 -0.0274 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6066 0.7411 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0390 1.3272 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6807 1.9803 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 44 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 16 2 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
6 45 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
7 51 1 0 0 0 0
8 19 1 0 0 0 0
8 22 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
15 19 2 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3R,4R)-2-hydroxy-N-(2-methoxyethyl)-4-(oxan-4-ylamino)-3-(2-phenyl-1H-imidazol-5-yl)cyclopentane-1-carboxamide
4.2 InChl
InChI=1S/C23H32N4O4/c1-30-12-9-24-23(29)17-13-18(26-16-7-10-31-11-8-16)20(21(17)28)19-14-25-22(27-19)15-5-3-2-4-6-15/h2-6,14,16-18,20-21,26,28H,7-13H2,1H3,(H,24,29)(H,25,27)/t17-,18+,20+,21+/m0/s1
4.3 InChlKey
GEYLHOJJUZRLMY-UYWIDEMCSA-N
4.4 Canonical SMILES
COCCNC(=O)[C@H]1C[C@H]([C@@H]([C@@H]1O)C2=CN=C(N2)C3=CC=CC=C3)NC4CCOCC4
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
