3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-0.0392 -0.2119 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1514 -2.3090 0.8274 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6459 -0.4042 -2.6484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2700 -1.8667 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1012 -0.2289 -0.3804 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3910 -0.1617 -1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5892 1.1275 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6338 -1.2126 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9191 0.8406 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9464 -0.5953 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0031 -0.2645 -2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2246 0.9836 0.1115 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5430 -0.2875 -0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4999 2.4329 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 -2.5920 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0403 1.0499 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 1.8651 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -1.3598 1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7363 2.2660 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7358 3.4650 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8659 -3.3621 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0584 3.1839 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1718 -2.7520 1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2768 -0.2923 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 2.2358 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0856 -1.5500 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1737 -0.2382 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8342 0.5598 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9015 -1.2128 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3020 0.8967 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8152 -0.3786 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9753 1.0989 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4365 0.1417 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2556 2.6546 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3642 -3.0672 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 1.6640 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 -0.9033 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7748 2.1560 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 3.1205 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 2.5068 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6629 -0.1779 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 4.4986 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 -4.4465 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 4.0040 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3792 -3.3721 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8022 2.2620 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6737 2.1611 3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2829 3.1848 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 -3.1121 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 24 1 0 0 0 0
2 26 1 0 0 0 0
2 49 1 0 0 0 0
3 24 2 0 0 0 0
4 26 2 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
5 41 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
10 18 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
12 30 1 0 0 0 0
13 26 1 0 0 0 0
13 31 1 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
16 25 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoic acid
4.2 InChl
InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1
4.3 InChlKey
QXVFEIPAZSXRGM-DJJJIMSYSA-N
4.4 Canonical SMILES
CCC(C)C(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
CC[C@H](C)[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
