3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-2.7165 -6.2150 -1.3608 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 -0.7998 2.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4089 5.3774 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 0.2182 0.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2888 4.0466 -0.6679 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6223 -1.0520 0.5518 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8108 0.9433 1.0518 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9508 0.1414 0.0544 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4137 -0.4163 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8229 1.9333 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 0.1622 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6461 -2.3437 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 3.2315 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -0.0690 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 0.4124 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7031 -2.7561 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6133 -3.2391 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0919 4.2346 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5724 -0.0502 1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7584 0.4312 -0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3604 0.1999 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -4.0638 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6376 -4.5468 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6945 -4.9591 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4618 0.4802 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1937 6.4301 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9270 0.4273 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5960 1.5839 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6204 -0.7785 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9583 1.5348 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9826 -0.8277 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6515 0.3291 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2568 1.3825 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 0.3283 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5841 2.1513 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 1.5045 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 3.0246 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 3.6826 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4136 -0.2693 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0899 0.5948 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 -2.0900 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3693 -2.9642 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0359 -0.2319 2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3057 0.6344 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9949 -4.3850 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3907 -5.2445 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2504 -0.2744 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 1.4764 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6363 6.1033 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9711 6.7455 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5329 7.2786 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0667 2.5289 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1104 -1.6872 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4790 2.4353 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -1.7667 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7121 0.2907 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 9 2 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
15 20 2 0 0 0 0
15 40 1 0 0 0 0
16 22 1 0 0 0 0
16 41 1 0 0 0 0
17 23 2 0 0 0 0
17 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-phenylmethoxyphenyl)azetidin-3-yl]propanoate
4.2 InChl
InChI=1S/C26H24FNO4/c1-31-24(29)16-15-23-25(28(26(23)30)21-11-9-20(27)10-12-21)19-7-13-22(14-8-19)32-17-18-5-3-2-4-6-18/h2-14,23,25H,15-17H2,1H3/t23-,25-/m1/s1
4.3 InChlKey
KYSALESRYJDXBT-ILBGXUMGSA-N
4.4 Canonical SMILES
COC(=O)CCC1C(N(C1=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)OCC4=CC=CC=C4
4.5 lsomeric SMILES
COC(=O)CC[C@@H]1[C@H](N(C1=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)OCC4=CC=CC=C4
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
