3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-7.2687 0.9179 0.0445 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 -3.0908 0.2942 P 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 -1.5011 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6743 2.3010 0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5178 -3.3665 1.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -3.7315 0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 -3.5980 -0.9756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3910 0.3335 -0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2844 1.4606 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 0.0934 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9592 0.8213 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3158 -0.5233 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9359 1.8079 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6507 -0.8863 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 1.2200 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 0.4646 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2808 2.4403 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9954 -0.2538 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 -0.1071 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6156 2.0773 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9721 0.7327 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 1.1726 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9509 0.0329 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9408 -0.8727 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7757 1.3125 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5571 0.7425 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 2.8601 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9598 -1.9261 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0254 3.4975 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2978 -1.2983 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 -0.4057 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3765 2.8448 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0114 0.4507 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8171 1.5995 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5630 -0.4106 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6842 -1.1813 -2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 -0.2583 -2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4597 -1.7815 -1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2352 1.8619 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 -4.2679 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 -4.7039 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 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 15 2 0 0 0 0
5 40 1 0 0 0 0
6 41 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 17 2 0 0 0 0
10 14 1 0 0 0 0
10 18 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
18 30 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 25 2 0 0 0 0
22 34 1 0 0 0 0
23 26 2 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-[(4-chloro-2-methylphenyl)carbamoyl]naphthalen-2-yl] dihydrogen phosphate
4.2 InChl
InChI=1S/C18H15ClNO5P/c1-11-8-14(19)6-7-16(11)20-18(21)15-9-12-4-2-3-5-13(12)10-17(15)25-26(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)
4.3 InChlKey
SHTFMUPUBYXPCD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)C2=CC3=CC=CC=C3C=C2OP(=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
