3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
5.6942 1.6256 -0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 0.9988 -1.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 -0.4814 2.7682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0716 0.9585 2.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6450 -0.1898 0.8172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 -0.7123 2.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 0.5970 -0.4657 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3239 -0.6201 -0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3736 1.7625 -0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4143 -0.1846 0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8298 0.3043 0.2128 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3235 0.3057 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7105 -0.9554 -0.3325 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7894 3.0739 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5373 1.8245 -2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6009 -0.5808 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9585 -2.1231 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 0.1773 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3119 -3.4484 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 0.3137 1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5028 -0.7246 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9110 1.5581 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5736 -4.5339 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8255 -3.9143 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4453 -0.0579 1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8875 -0.1370 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5245 1.2636 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 -0.5250 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7383 -2.0648 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4676 2.8368 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5054 -0.8946 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6903 2.2513 -1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3607 -2.8279 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 3.8316 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7398 -2.2487 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2393 3.5415 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 -1.2602 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 0.3958 1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 -1.1801 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 3.2506 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7609 3.0828 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4156 3.9235 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5959 2.0519 -2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2686 2.5915 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 0.8763 -2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0586 -0.7236 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 -1.5663 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5613 -0.1208 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 -2.2708 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5716 -1.8689 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 -3.3124 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 -0.4140 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4951 0.4638 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4349 -1.0057 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0122 0.7228 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6456 -4.7294 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1797 -4.2346 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0853 -5.4729 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5176 -3.2347 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4243 -4.9030 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9186 -3.9818 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4387 -0.2570 3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4515 -2.5151 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 3.0660 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8059 -0.4612 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1572 2.0433 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5563 -3.8823 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2945 4.8432 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2234 -2.8626 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3589 4.3326 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 12 2 0 0 0 0
3 18 1 0 0 0 0
3 62 1 0 0 0 0
4 18 2 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 28 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 52 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
20 53 1 0 0 0 0
21 26 1 0 0 0 0
21 29 2 0 0 0 0
22 27 1 0 0 0 0
22 30 2 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 31 2 0 0 0 0
27 32 2 0 0 0 0
29 33 1 0 0 0 0
29 63 1 0 0 0 0
30 34 1 0 0 0 0
30 64 1 0 0 0 0
31 35 1 0 0 0 0
31 65 1 0 0 0 0
32 36 1 0 0 0 0
32 66 1 0 0 0 0
33 35 2 0 0 0 0
33 67 1 0 0 0 0
34 36 2 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C28H34N2O6/c1-16(2)14-23(25(31)30-24(26(32)33)17(3)36-28(30,4)5)29-27(34)35-15-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,16-17,22-24H,14-15H2,1-5H3,(H,29,34)(H,32,33)/t17-,23+,24+/m1/s1
4.3 InChlKey
OTDJFZHIGWFIEW-CQLNOVPUSA-N
4.4 Canonical SMILES
CC1C(N(C(O1)(C)C)C(=O)C(CC(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1[C@H](N(C(O1)(C)C)C(=O)[C@H](CC(C)C)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=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
