3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
5.1439 2.9714 -0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 2.2837 -1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5944 -0.1509 2.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7561 1.1909 2.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8407 -0.0995 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -3.5762 -0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -0.7765 1.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 -3.1553 -0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2037 1.7710 -0.4776 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 0.1008 -0.5957 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7882 3.1106 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1414 0.8455 0.1248 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4709 1.5720 0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9385 1.4644 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8631 3.6895 -1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0746 4.0852 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 0.0203 -0.8515 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2936 1.1665 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 0.6692 1.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -0.7283 -2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0524 -0.1866 1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3927 -2.1871 -2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3235 1.2874 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5781 -0.8282 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5859 -0.4770 1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9131 1.4584 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0693 0.1604 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4911 -0.3036 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 -3.0076 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0492 2.3722 1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5959 -2.1705 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2417 2.7230 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5923 -0.1924 -1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5937 -4.4137 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3805 3.6462 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1233 -2.5255 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9717 3.8199 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6173 -1.5462 -2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4840 -3.5751 1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3822 -5.5665 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3820 -4.9418 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1386 -0.1302 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 1.4361 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4782 4.5966 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8755 3.9427 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3287 2.9841 -2.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1024 3.7306 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5744 5.0608 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0274 4.2349 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9815 -0.4719 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7248 1.2686 -2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6245 0.1266 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1751 1.8091 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9366 -0.6915 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3862 -0.2309 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 0.5008 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6666 -0.5132 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3036 -2.2369 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 -2.6662 -3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4358 -1.5479 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 0.0823 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3424 -0.2796 3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 2.2430 2.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2152 -2.9297 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6966 2.8735 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9755 0.5525 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1790 4.5151 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1519 -3.5714 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 4.8216 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0227 -1.8465 -3.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 -3.3691 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6499 -4.0947 2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 -2.6079 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 -6.3611 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 -5.2941 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 -6.0009 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 -5.5947 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2124 -4.1140 1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 -5.5036 0.9062 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 14 2 0 0 0 0
3 19 1 0 0 0 0
3 62 1 0 0 0 0
4 19 2 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
6 34 1 0 0 0 0
7 28 2 0 0 0 0
8 29 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
10 56 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 57 1 0 0 0 0
22 29 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 30 2 0 0 0 0
24 27 1 0 0 0 0
24 31 2 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 32 2 0 0 0 0
27 33 2 0 0 0 0
30 35 1 0 0 0 0
30 63 1 0 0 0 0
31 36 1 0 0 0 0
31 64 1 0 0 0 0
32 37 1 0 0 0 0
32 65 1 0 0 0 0
33 38 1 0 0 0 0
33 66 1 0 0 0 0
34 39 1 0 0 0 0
34 40 1 0 0 0 0
34 41 1 0 0 0 0
35 37 2 0 0 0 0
35 67 1 0 0 0 0
36 38 2 0 0 0 0
36 68 1 0 0 0 0
37 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
41 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 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)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
4.2 InChl
InChI=1S/C31H38N2O8/c1-18-26(28(36)37)33(31(5,6)40-18)27(35)24(15-16-25(34)41-30(2,3)4)32-29(38)39-17-23-21-13-9-7-11-19(21)20-12-8-10-14-22(20)23/h7-14,18,23-24,26H,15-17H2,1-6H3,(H,32,38)(H,36,37)/t18-,24+,26+/m1/s1
4.3 InChlKey
SIDKUUFAHNZJLW-VAQLEPBLSA-N
4.4 Canonical SMILES
CC1C(N(C(O1)(C)C)C(=O)C(CCC(=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](CCC(=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
