3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-7.1142 -1.4077 1.8802 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0118 0.9252 0.9511 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -2.3465 -2.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 -2.6301 0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4259 5.5964 -0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2322 -0.8131 -0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 -0.8191 -1.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0401 -0.0760 -0.1995 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8193 -1.7783 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 -1.5057 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 1.4562 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 -0.9996 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 -0.9620 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 -1.8977 -0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8214 2.2039 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5622 2.0999 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3246 -1.9722 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -0.1030 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5446 -1.1408 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 3.5951 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 3.4912 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 4.2387 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5610 -2.1232 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0558 -0.2539 1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4772 -0.8876 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7830 -0.6956 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9266 -1.2639 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6482 -0.1893 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9539 0.0027 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8866 0.2558 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0055 -0.1910 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 -0.4375 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0002 -2.4798 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5286 -2.3755 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3881 -0.4189 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 -0.2696 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4749 -2.6372 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4944 1.7143 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8218 1.5356 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0834 -2.6667 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1683 0.6863 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6614 4.1660 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 3.9870 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6132 -3.2535 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2396 -2.9099 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3403 0.4131 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3014 -1.2282 -1.9434 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0677 -0.8649 2.1798 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3744 0.0083 -1.4150 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1387 0.3524 2.6855 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1652 5.9502 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 30 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 22 1 0 0 0 0
5 51 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 13 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 31 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
16 21 2 0 0 0 0
16 39 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
18 24 2 0 0 0 0
18 41 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
24 46 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
M ISO 4 47 2 48 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-[(3S)-3-hydroxy-3-(2,3,5,6-tetradeuterio-4-fluorophenyl)propyl]azetidin-2-one
4.2 InChl
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1/i1D,2D,5D,6D
4.3 InChlKey
OLNTVTPDXPETLC-GMASCKFGSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[C@H](CC[C@@H]2[C@H](N(C2=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)O)O)[2H])[2H])F)[2H]
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
