3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
3.6051 6.4630 -0.6526 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 1.5502 2.0865 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 -4.0898 1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5440 -4.8064 -0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 -0.5917 1.9919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4203 0.0759 0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 -0.8317 0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9711 -0.1695 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9913 -0.3060 -1.3519 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0438 0.3324 -0.5841 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 0.1132 -0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8246 -0.5274 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 1.1114 0.7223 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7068 1.0165 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4789 -1.2718 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7791 0.5286 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8195 -1.8599 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -0.0686 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5035 -1.2524 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 2.5923 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7581 -2.0292 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 -1.6705 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8885 3.0151 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 3.4770 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8723 -0.5228 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 -3.2093 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 -2.8702 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 -3.6186 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2395 4.3226 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9452 4.7845 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2678 5.2073 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4820 -5.0993 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2290 0.1768 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2478 0.0285 -1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5836 0.6106 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 -1.2507 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8586 0.6785 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6376 -0.5910 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8182 -2.0708 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3368 1.0100 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9352 1.3221 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 -2.3564 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6751 -2.6156 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 -0.7521 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7994 0.7568 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4222 -1.7288 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 -1.0611 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6520 2.3324 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 3.1714 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9840 -3.1961 -2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2691 4.6522 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 5.4728 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9671 -6.0571 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5042 -5.1909 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4789 0.3015 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5943 0.0438 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 14 2 0 0 0 0
3 26 1 0 0 0 0
3 32 1 0 0 0 0
4 28 1 0 0 0 0
4 32 1 0 0 0 0
5 25 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 33 1 0 0 0 0
9 34 2 0 0 0 0
10 33 2 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
22 27 2 0 0 0 0
22 47 1 0 0 0 0
23 29 1 0 0 0 0
23 48 1 0 0 0 0
24 30 2 0 0 0 0
24 49 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-4-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-1-[1-(1,2,4-triazole-1-carbonyl)piperidin-4-yl]azetidin-2-one
4.2 InChl
InChI=1S/C24H22FN5O4/c25-17-4-1-15(2-5-17)21-22(16-3-6-19-20(11-16)34-14-33-19)30(23(21)31)18-7-9-28(10-8-18)24(32)29-13-26-12-27-29/h1-6,11-13,18,21-22H,7-10,14H2/t21-,22-/m1/s1
4.3 InChlKey
XRIROGBLGLPXQI-FGZHOGPDSA-N
4.4 Canonical SMILES
C1CN(CCC1N2C(C(C2=O)C3=CC=C(C=C3)F)C4=CC5=C(C=C4)OCO5)C(=O)N6C=NC=N6
4.5 lsomeric SMILES
C1CN(CCC1N2[C@@H]([C@H](C2=O)C3=CC=C(C=C3)F)C4=CC5=C(C=C4)OCO5)C(=O)N6C=NC=N6
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
