3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
3.8418 1.8485 2.1629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 3.1188 0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4584 -0.3217 1.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8075 1.2217 1.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -2.1110 0.8959 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 2.8265 -1.4101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 0.7442 -0.3712 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6760 1.4596 0.1875 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7733 0.7599 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 1.5741 -0.8956 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4439 0.8115 -1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 0.8750 1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 -0.5182 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 1.9259 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -1.4322 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -0.2737 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 -2.1811 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2782 -1.0870 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 -1.5579 -1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0889 0.7600 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 -3.0567 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3173 -0.8872 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2200 -2.4257 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 0.9649 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9639 -3.1773 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2375 0.1392 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2085 0.0052 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7164 2.5430 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8983 1.3629 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4473 -0.0886 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2052 1.4735 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2231 0.6274 -2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5129 -1.0204 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1488 3.4809 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3450 2.6682 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2955 1.4785 2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 3.3164 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 -1.0647 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0719 1.3954 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 -3.6424 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 -1.5238 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1664 -2.5385 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8428 1.7601 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7181 -3.8584 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0439 0.2958 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 36 1 0 0 0 0
2 14 1 0 0 0 0
2 37 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 25 1 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
4.2 InChl
InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1
4.3 InChlKey
VLZBRVJVCCNPRJ-KPHUOKFYSA-N
4.4 Canonical SMILES
C1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O
4.5 lsomeric SMILES
C1[C@@H]([C@H]1[C@@](CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)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
