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
8.6245 0.1065 -0.6811 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 5.4798 -0.0751 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 -0.0457 -1.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0067 -1.8923 -0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 -2.3581 -2.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1831 -0.2819 -1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9577 -3.0052 -0.4062 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2498 -4.0384 1.7149 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 -4.5212 2.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4482 1.7832 4.9846 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3892 -3.7991 0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1436 -0.3962 -0.8602 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1087 -0.4316 -1.2127 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0843 0.5479 -0.5300 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3921 0.0335 -2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 -1.3072 -1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4591 1.2674 -2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9114 0.8818 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 1.0054 -1.1303 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5149 -0.2706 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8994 -0.8201 -0.5099 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2665 -1.3643 -0.9251 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8262 -2.3185 0.1304 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7863 -3.3579 0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4549 -2.6904 0.8706 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4314 2.2040 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9191 2.2111 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 -0.1447 1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3218 -1.1885 -1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0963 0.7747 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 2.5141 2.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5921 0.1581 3.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0811 3.1007 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 2.4141 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 -3.7065 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 1.4876 3.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7100 -1.0615 -1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4846 0.9018 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2914 -0.0162 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8891 4.2072 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3977 3.5205 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 4.4171 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4246 -0.9449 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2331 1.4562 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2227 -0.7776 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1201 0.2989 -3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 1.5800 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1684 2.1056 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0722 0.7106 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 -0.1931 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1996 -1.8649 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1937 -1.7631 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 -4.1110 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 -2.0846 1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 3.0196 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7411 -1.1864 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 -2.0140 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 1.5157 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7696 3.5516 3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 -0.6507 3.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 2.9487 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8728 1.7481 -2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2403 0.1897 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6669 -3.4984 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -3.3833 2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3392 -1.7750 -1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9380 1.7169 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6166 4.9055 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2965 3.6876 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 -5.1971 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 0.9543 5.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 42 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 16 2 0 0 0 0
6 22 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 35 1 0 0 0 0
9 70 1 0 0 0 0
10 36 1 0 0 0 0
10 71 1 0 0 0 0
11 35 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 20 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 18 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
20 29 2 0 0 0 0
20 30 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 35 1 0 0 0 0
25 54 1 0 0 0 0
26 33 2 0 0 0 0
26 34 1 0 0 0 0
27 31 1 0 0 0 0
27 55 1 0 0 0 0
28 32 2 0 0 0 0
28 56 1 0 0 0 0
29 37 1 0 0 0 0
29 57 1 0 0 0 0
30 38 2 0 0 0 0
30 58 1 0 0 0 0
31 36 2 0 0 0 0
31 59 1 0 0 0 0
32 36 1 0 0 0 0
32 60 1 0 0 0 0
33 40 1 0 0 0 0
33 61 1 0 0 0 0
34 41 2 0 0 0 0
34 62 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
38 67 1 0 0 0 0
40 42 2 0 0 0 0
40 68 1 0 0 0 0
41 42 1 0 0 0 0
41 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(41-30-26(37)24(35)25(36)27(42-30)29(39)40)14-13-21-23(16-3-11-20(34)12-4-16)33(28(21)38)19-9-7-18(32)8-10-19/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
MPXLJVWGRVISEQ-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)OC5C(C(C(C(O5)C(=O)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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)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
