3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
4.3687 -2.5398 1.3536 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5847 -0.6850 0.6913 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5674 1.5931 0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9333 2.2631 1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4774 1.9305 -1.8464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 -4.0680 -0.9093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4819 0.7105 -0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7652 2.6792 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2579 2.3815 0.2807 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8814 1.0850 -0.4457 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8819 -0.0031 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1464 0.3178 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 2.9655 -1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 3.9013 0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 -1.3496 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0733 -0.6911 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5227 -2.3530 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7607 -2.0242 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 1.1734 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 -3.7422 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8938 0.6749 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2112 -4.8433 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 -0.5485 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0048 1.4521 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 -1.0158 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2584 0.9849 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3726 -0.2491 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 3.2165 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 1.2639 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 3.2177 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6041 3.7977 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 2.0929 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 4.7876 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2133 4.1327 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 3.7112 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6325 0.1668 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6280 -1.6067 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 1.5616 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0474 -0.4409 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5132 -2.7712 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1181 -4.6928 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4356 -4.8723 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7812 -5.8099 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 -1.1795 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9316 2.4171 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1455 1.5819 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 27 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 38 1 0 0 0 0
5 19 2 0 0 0 0
6 20 2 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide
4.2 InChl
InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1
4.3 InChlKey
XLIIRNOPGJTBJD-ROUUACIJSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC(=C(C=C3)F)Cl)O)(C)C
4.5 lsomeric SMILES
CC(=O)C1=CC2=C(C=C1)OC([C@H]([C@H]2NC(=O)C3=CC(=C(C=C3)F)Cl)O)(C)C
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
