3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.9987 4.3570 -0.1158 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5331 4.6422 -0.2664 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 -0.8714 0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 -0.6816 0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 -4.0847 -0.8486 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7197 -3.1965 0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 -3.0957 0.2072 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5465 -1.7708 -0.3019 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6346 -1.5911 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3864 -3.1802 0.2551 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5657 -3.0034 0.1292 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8218 -1.6579 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -1.3754 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0801 -3.3752 1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3163 -3.2492 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 -0.2532 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9423 0.0262 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 0.7730 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 1.0315 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9487 0.4135 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7991 0.6282 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 2.1151 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7188 2.3964 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 1.3765 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3911 1.5736 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6620 3.0774 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2990 3.3401 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0324 2.7075 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 2.9284 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6876 -1.5176 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 -1.4254 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2279 -3.4254 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6159 -3.7341 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8510 -2.3861 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6968 -1.8385 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7992 -1.4609 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 -2.1192 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0849 -2.7295 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 -4.4148 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3757 -4.2655 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3156 -2.5780 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9203 -0.0943 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1962 -0.1420 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 0.0651 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9511 0.2686 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 -3.7202 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3300 -4.9857 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 -4.1111 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 2.4173 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2350 2.7315 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1841 1.0974 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 1.2616 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8159 3.4565 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3165 3.6630 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
3 8 1 0 0 0 0
3 20 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 47 1 0 0 0 0
6 11 1 0 0 0 0
6 48 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 46 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 49 1 0 0 0 0
23 27 2 0 0 0 0
23 50 1 0 0 0 0
24 28 2 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol
4.2 InChl
InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1
4.3 InChlKey
KOHIRBRYDXPAMZ-YHDSQAASSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O
4.5 lsomeric SMILES
C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)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
