3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 1 0 0 0 0 0999 V2000
7.7755 3.2351 -1.6492 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8636 -5.3956 -2.3070 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8829 -0.9930 2.6297 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1961 1.6027 -0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4797 3.0577 -0.7048 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -4.0559 2.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0759 5.2490 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9540 4.6467 -0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5233 2.1618 1.3238 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7900 -0.4276 1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1868 -0.7200 -0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0283 -0.0988 0.6240 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -1.5824 1.3198 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7879 -0.6483 0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9057 -3.0691 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 -0.8868 1.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 0.3583 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -3.5821 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 0.7352 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3679 -3.3883 0.8351 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2098 1.1761 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0046 0.4461 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6381 3.9826 -0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9586 3.7950 0.4967 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6312 2.8942 0.1222 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4564 2.3528 0.3961 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3390 1.3714 0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6545 1.4481 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2271 0.8664 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4569 2.1695 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1670 2.0818 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0382 1.3516 -1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7659 -3.9258 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 2.2924 -1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1764 1.7104 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7337 -0.0269 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8647 2.4234 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 -3.1033 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1899 -5.2448 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4349 -3.5997 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2363 -5.7413 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8588 -4.9188 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9807 -1.3627 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0213 -1.1970 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9332 -3.6064 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8494 -3.2937 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9277 -4.6542 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 -3.1100 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1803 -2.3275 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 1.1272 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3207 -0.1872 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8077 3.9940 -1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8594 4.1013 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3417 3.0069 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8611 2.1628 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0477 1.3892 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6918 1.3659 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 0.3299 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1321 2.7230 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5217 1.4146 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 2.8461 -2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1588 1.8126 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 -3.8589 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 5.2580 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0505 4.4134 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1768 2.3195 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 -2.0742 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 -5.9127 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9199 -2.9595 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5646 -6.7691 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0655 -1.3440 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 42 1 0 0 0 0
3 16 2 0 0 0 0
4 25 1 0 0 0 0
4 27 1 0 0 0 0
5 25 1 0 0 0 0
5 30 1 0 0 0 0
6 20 1 0 0 0 0
6 63 1 0 0 0 0
7 23 1 0 0 0 0
7 64 1 0 0 0 0
8 24 1 0 0 0 0
8 65 1 0 0 0 0
9 26 1 0 0 0 0
9 66 1 0 0 0 0
10 36 1 0 0 0 0
10 71 1 0 0 0 0
11 36 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 28 2 0 0 0 0
19 29 1 0 0 0 0
20 33 1 0 0 0 0
20 49 1 0 0 0 0
21 31 1 0 0 0 0
21 50 1 0 0 0 0
22 32 2 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 27 1 0 0 0 0
26 55 1 0 0 0 0
27 36 1 0 0 0 0
27 56 1 0 0 0 0
28 34 1 0 0 0 0
28 57 1 0 0 0 0
29 35 2 0 0 0 0
29 58 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 38 2 0 0 0 0
33 39 1 0 0 0 0
34 37 2 0 0 0 0
34 61 1 0 0 0 0
35 37 1 0 0 0 0
35 62 1 0 0 0 0
38 40 1 0 0 0 0
38 67 1 0 0 0 0
39 41 2 0 0 0 0
39 68 1 0 0 0 0
40 42 2 0 0 0 0
40 69 1 0 0 0 0
41 42 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
4.3 InChlKey
UOFYCFMTERCNEW-ADEYADIWSA-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)OC5C(C(C(C(O5)C(=O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
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
