3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
-0.6545 0.5052 0.7572 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 -1.4612 -0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 1.0725 2.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2295 4.0307 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1100 -0.3454 -0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4787 4.1637 -0.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 1.4188 -0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 -0.4720 1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5113 0.5628 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6301 -1.6104 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8804 0.0651 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3398 -1.2683 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 0.0425 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9033 1.8237 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 -2.8426 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 0.8351 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 -2.1595 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 2.5992 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 -3.7404 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0333 2.1101 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 -3.4019 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 1.9943 -0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0658 1.6516 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7687 -2.2245 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1387 0.1541 -2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 1.0076 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 -0.5556 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9141 -3.0199 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7215 -3.1654 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2910 -1.2625 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4525 3.4925 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 -0.8050 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7208 -0.7563 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 0.8688 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6278 2.2035 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 -3.1097 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 0.4705 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9645 -1.9134 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 3.5928 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6198 -4.7135 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6303 2.7320 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8520 -4.1173 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0688 1.5753 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 2.0804 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4874 2.1356 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1342 -0.2760 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6346 -0.0271 -3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5276 1.3610 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5933 -3.5045 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8015 -2.4277 -0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 -3.8037 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3102 -3.8246 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8748 -2.5982 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 -3.7866 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 -0.7217 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5440 -1.8093 2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5347 -0.5127 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 4.9958 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 26 1 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 26 2 0 0 0 0
4 31 1 0 0 0 0
4 58 1 0 0 0 0
5 27 2 0 0 0 0
6 31 2 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 17 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
4.2 InChl
InChI=1S/C24H27NO6/c1-24(2,3)31-21(26)13-12-20(22(27)28)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)/t20-/m0/s1
4.3 InChlKey
OTKXCALUHMPIGM-FQEVSTJZSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
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
