3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
6.6602 0.6384 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 -0.9293 2.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 -2.6844 0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7004 1.1045 -2.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5196 -0.8345 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5249 -1.8940 -1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4563 3.5909 -0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4305 0.2797 0.5012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 -0.7565 0.8153 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7959 -0.0520 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4741 1.1760 -0.6364 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8893 1.7036 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2926 -0.1647 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1043 -1.5431 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1247 0.4677 2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9768 0.3510 0.6329 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7415 -3.7837 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2482 0.3519 -1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5448 1.6045 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1390 -2.5151 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -3.7373 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1740 -1.8449 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5005 -2.5948 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 -3.7977 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2116 2.1347 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 -1.7832 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6314 -2.0207 -2.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7739 -4.6451 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7030 -0.6644 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4366 -2.3489 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9653 1.6905 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1558 3.0682 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1646 -0.8310 -3.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7170 -4.3968 2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1898 -0.1590 -2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5397 -3.2594 2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1979 2.1801 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 3.5578 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2535 3.1137 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 4.7629 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9494 5.8958 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 4.4614 1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2951 5.1073 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7252 1.9684 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2993 1.9568 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9747 2.5767 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4911 -2.1489 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1580 -1.7378 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9461 -1.9064 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1914 0.3442 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5529 -0.0496 3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9103 1.5394 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0154 0.5461 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 -4.6541 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3029 2.3922 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 1.3986 2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5476 -0.8213 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3627 -3.8306 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 -4.6999 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 -2.5381 -3.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1442 -5.5268 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4949 -0.1337 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0800 -1.4758 1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 0.5827 -3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9381 0.9630 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0658 3.4154 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7835 -0.4186 -4.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8183 -5.0912 3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5884 0.7667 -3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2671 -3.0870 3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1068 1.8070 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1051 4.2662 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 6.8484 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 6.0109 -0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 5.7565 0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6600 5.2823 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1775 4.3496 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7131 3.5478 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0021 4.2767 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7411 6.0021 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1799 5.2773 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 13 2 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 18 1 0 0 0 0
4 64 1 0 0 0 0
5 18 2 0 0 0 0
6 26 2 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
9 26 1 0 0 0 0
9 57 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 19 1 0 0 0 0
16 53 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 54 1 0 0 0 0
19 25 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 22 1 0 0 0 0
20 27 2 0 0 0 0
21 23 1 0 0 0 0
21 28 2 0 0 0 0
22 23 1 0 0 0 0
22 29 2 0 0 0 0
23 30 2 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
27 33 1 0 0 0 0
27 60 1 0 0 0 0
28 34 1 0 0 0 0
28 61 1 0 0 0 0
29 35 1 0 0 0 0
29 62 1 0 0 0 0
30 36 1 0 0 0 0
30 63 1 0 0 0 0
31 37 1 0 0 0 0
31 65 1 0 0 0 0
32 38 2 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
37 39 2 0 0 0 0
37 71 1 0 0 0 0
38 39 1 0 0 0 0
38 72 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 43 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
43 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C34H38N2O7/c1-33(2,3)43-22-16-14-21(15-17-22)18-28(30(37)36-29(31(38)39)20-42-34(36,4)5)35-32(40)41-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-17,27-29H,18-20H2,1-5H3,(H,35,40)(H,38,39)/t28-,29-/m0/s1
4.3 InChlKey
DNJYPUYQFPFOKS-VMPREFPWSA-N
4.4 Canonical SMILES
CC1(N(C(CO1)C(=O)O)C(=O)C(CC2=CC=C(C=C2)OC(C)(C)C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C
4.5 lsomeric SMILES
CC1(N([C@@H](CO1)C(=O)O)C(=O)[C@H](CC2=CC=C(C=C2)OC(C)(C)C)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)C
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
