3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
0.1503 0.2124 -1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 0.5233 -2.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0949 -1.5201 0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 2.2358 0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5561 1.1985 2.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 0.4120 -0.2886 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1761 -0.0342 -1.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5818 1.0716 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 -1.2639 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8756 0.5324 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 -0.9006 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 0.1743 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6939 2.4300 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0072 -2.5851 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2766 1.3561 1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 -1.8624 1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 3.2595 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1651 -3.5538 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 2.7280 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 -3.1960 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4662 0.3953 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6935 0.5869 -0.3192 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4194 -0.7482 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0842 1.3363 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 -2.7879 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9295 -0.1102 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 1.1138 -2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5291 -0.6515 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 2.8441 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6947 -2.8662 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5044 0.9603 2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1539 -1.6020 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1927 4.3293 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9704 -4.5979 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 3.3936 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6913 -3.9679 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9426 1.1980 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8046 0.2742 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 -1.2935 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5033 -0.5848 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4107 -3.3645 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8235 -2.6681 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4544 -3.3344 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3131 2.7358 1.5140 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 25 1 0 0 0 0
4 24 1 0 0 0 0
4 44 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 38 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 26 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 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoic acid
4.2 InChl
InChI=1S/C19H19NO5/c1-24-11-17(18(21)22)20-19(23)25-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3,(H,20,23)(H,21,22)/t17-/m1/s1
4.3 InChlKey
YFWAFELGMGZCHL-QGZVFWFLSA-N
4.4 Canonical SMILES
COC[C@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
4.5 lsomeric SMILES
-
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
