3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-7.3858 0.7812 0.1461 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 -3.1054 -0.2639 P 0 0 0 0 0 0 0 0 0 0 0 0
0.2527 -1.5152 -0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 2.2731 -0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 -3.4038 1.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 -3.7451 -0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4533 -3.5969 -1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4983 0.3189 0.1969 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 1.4401 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 0.0721 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8420 0.8058 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1979 -0.5395 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8239 1.7903 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 -0.9054 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1786 2.4175 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8919 -0.2783 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 1.2078 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5180 2.0511 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8739 0.7060 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 0.4298 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 1.5360 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6722 -0.5706 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8871 1.6452 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 -0.4613 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6703 0.6466 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 2.8427 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 -1.9457 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9238 3.4751 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1940 -1.3233 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2829 2.8169 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9168 0.4216 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 -0.5141 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9617 2.3488 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 -1.4379 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3482 2.5137 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6604 -1.2473 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3484 -4.3088 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 -4.7162 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 2 0 0 0 0
3 12 1 0 0 0 0
4 17 2 0 0 0 0
5 37 1 0 0 0 0
6 38 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
18 19 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 25 2 0 0 0 0
23 35 1 0 0 0 0
24 25 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl] dihydrogen phosphate
4.2 InChl
InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)
4.3 InChlKey
RQAQWBFHPMSXKR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C(=CC2=C1)C(=O)NC3=CC=C(C=C3)Cl)OP(=O)(O)O
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
