3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
0.3752 0.0074 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1358 -0.0341 2.5075 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 1.9944 -1.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4427 -1.6354 -0.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8018 -0.8427 -2.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4786 -0.0354 0.2131 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9545 0.0558 1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2662 -1.1459 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 1.2094 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6371 -0.7236 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 0.7214 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5368 0.0240 2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2371 -2.4892 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0512 2.5681 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -1.6497 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8543 1.5959 -1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5762 -3.4221 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 3.4488 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9399 -3.0065 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7204 2.9675 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 -0.0220 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9231 -0.0663 0.2179 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5136 1.3356 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3621 -0.8553 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 0.1098 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3879 -0.8672 2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3532 0.9136 2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9614 -2.8144 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7493 2.9442 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 -1.3442 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 1.2396 -2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 -4.4827 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2294 4.5198 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2002 -3.7511 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 3.6724 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2487 -0.5904 1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9946 -0.0031 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6078 1.2978 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 1.9241 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4863 2.8830 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7134 -2.1621 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 23 1 0 0 0 0
3 40 1 0 0 0 0
4 24 1 0 0 0 0
4 41 1 0 0 0 0
5 24 2 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
4.2 InChl
InChI=1S/C18H17NO5/c20-9-16(17(21)22)19-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16,20H,9-10H2,(H,19,23)(H,21,22)/t16-/m1/s1
4.3 InChlKey
JZTKZVJMSCONAK-MRXNPFEDSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CO)C(=O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CO)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
