3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
5.5959 2.2937 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 1.6351 -1.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 -0.0450 2.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 1.3849 2.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 0.1402 0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5688 -3.0466 -0.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7417 -3.7082 -0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 -0.4086 1.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 1.2126 -0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 -0.1333 -0.3076 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 2.4282 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 0.3961 0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7732 0.9429 0.1523 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 2.5963 -2.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 3.6831 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2650 0.9112 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5675 0.1484 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 -0.4023 -0.4713 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9252 0.6510 1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -1.4964 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9140 0.4953 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0361 1.8652 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 -0.4110 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4872 0.1499 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5817 1.7460 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8506 0.3494 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8438 -2.8797 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3647 -0.1576 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6741 3.0984 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6152 -1.7891 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7776 2.8684 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3813 -0.2684 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2931 -4.3153 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 4.2290 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1502 -2.4112 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 4.1153 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5303 -1.6582 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1649 -4.3017 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 -5.4088 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 -4.4991 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2747 -0.6706 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3649 0.9910 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1339 3.4021 -2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 2.8285 -2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 1.6887 -2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6266 3.8530 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 4.5692 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6225 3.6181 0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0269 0.0522 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7865 -0.8578 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5128 0.6534 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0875 -0.6905 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2999 -1.4358 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 -1.4123 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5731 0.4591 2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2508 0.1171 -1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4451 -0.8438 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 0.8826 2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 0.1096 3.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 3.1911 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 -2.3745 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1969 2.7965 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6772 0.2992 -2.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 5.2095 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 -3.4909 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5633 5.0097 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9440 -2.1647 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4541 -5.2450 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 -3.4867 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8344 -4.1207 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0739 -6.3534 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5713 -5.6336 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0608 -5.1385 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -4.7672 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 -5.3087 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2757 -3.5850 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 16 2 0 0 0 0
3 19 1 0 0 0 0
3 59 1 0 0 0 0
4 19 2 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 27 1 0 0 0 0
6 33 1 0 0 0 0
7 27 2 0 0 0 0
8 28 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
10 56 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
20 27 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 29 2 0 0 0 0
23 26 1 0 0 0 0
23 30 2 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 31 2 0 0 0 0
26 32 2 0 0 0 0
29 34 1 0 0 0 0
29 60 1 0 0 0 0
30 35 1 0 0 0 0
30 61 1 0 0 0 0
31 36 1 0 0 0 0
31 62 1 0 0 0 0
32 37 1 0 0 0 0
32 63 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
33 40 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 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-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C30H36N2O8/c1-17-25(27(35)36)32(30(5,6)39-17)26(34)23(15-24(33)40-29(2,3)4)31-28(37)38-16-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22/h7-14,17,22-23,25H,15-16H2,1-6H3,(H,31,37)(H,35,36)/t17-,23+,25+/m1/s1
4.3 InChlKey
NKQJRYSIZOXCTJ-LAMXGVLKSA-N
4.4 Canonical SMILES
CC1C(N(C(O1)(C)C)C(=O)C(CC(=O)OC(C)(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(=O)OC(C)(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
