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
-7.1148 -1.4061 1.8793 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0104 0.9277 0.9493 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0602 -2.3471 -2.3776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8956 -2.6306 0.9286 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4254 5.5960 -0.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 -0.8134 -0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 -0.8197 -1.3302 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0399 -0.0764 -0.1993 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8194 -1.7789 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6515 -1.5063 -1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1443 1.4558 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1054 -1.0003 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 -0.9622 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 -1.8984 -0.2377 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8212 2.2036 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 2.0994 -1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3249 -1.9723 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 -0.1024 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5446 -1.1416 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 3.5948 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 3.4906 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3332 4.2383 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5615 -2.1224 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0559 -0.2524 1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4766 -0.8881 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -0.6959 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9271 -1.2624 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6473 -0.1890 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9543 0.0030 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8863 0.2565 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0052 -0.1917 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 -0.4378 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -2.4806 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5287 -2.3760 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9025 -0.2702 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3884 -0.4197 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4750 -2.6380 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4942 1.7141 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8214 1.5350 -2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0837 -2.6674 -1.1819 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1681 0.6869 1.4145 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6611 4.1658 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9829 3.9863 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6132 -3.2539 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2401 -2.9090 -0.0746 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.3402 0.4151 2.4939 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3003 -1.2287 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0686 -0.8653 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3729 0.0091 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1393 0.3532 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1647 5.9499 0.5353 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 40 2 41 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)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/i7D,8D,9D,10D
4.3 InChlKey
OLNTVTPDXPETLC-ARVCERDTSA-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(=C1N2[C@@H]([C@H](C2=O)CC[C@@H](C3=CC=C(C=C3)F)O)C4=CC=C(C=C4)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
