3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
1.9730 -0.1354 2.8525 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7873 1.6029 -2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5456 2.6695 0.8059 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 0.0368 3.8266 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 -0.9218 3.1934 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4253 -2.5412 -1.9405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4972 1.4116 2.2710 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 1.0199 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6928 1.4825 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7763 0.4890 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1831 2.0380 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3441 2.0818 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9603 1.5686 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6057 0.9772 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 -0.8595 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3951 -1.3269 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7996 1.3592 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 2.5512 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8340 2.6376 -2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0528 -1.7516 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4059 -0.4345 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1086 0.8995 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 -0.8576 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9578 3.0994 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 3.1426 -2.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6761 -2.6729 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 -3.0855 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6592 -3.5453 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9162 -1.5837 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0624 -0.6813 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 -2.1531 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6425 -1.2505 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 -1.9864 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 -3.2801 -2.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9871 0.5703 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1471 2.1907 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1731 2.5352 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2291 2.7127 -3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0190 -1.4414 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4363 -0.7721 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9053 1.5737 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9692 3.4916 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 3.5727 -3.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6922 -3.0541 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5594 -3.7644 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 -4.5836 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 1.4804 -3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8582 -1.7342 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6869 -0.1046 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6074 2.8875 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8302 -2.7136 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7044 -1.1151 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1817 -3.6488 -3.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7912 -2.6419 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 -4.1581 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 7 1 0 0 0 0
1 23 1 0 0 0 0
2 13 1 0 0 0 0
2 47 1 0 0 0 0
3 17 1 0 0 0 0
3 50 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 12 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 26 2 0 0 0 0
17 22 1 0 0 0 0
18 24 1 0 0 0 0
18 37 1 0 0 0 0
19 25 1 0 0 0 0
19 38 1 0 0 0 0
20 27 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 29 2 0 0 0 0
23 30 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]-4-methoxybenzenesulfonamide
4.2 InChl
InChI=1S/C27H21NO5S/c1-33-18-11-13-19(14-12-18)34(31,32)28-24-16-23(27(30)22-9-5-4-8-21(22)24)26-20-7-3-2-6-17(20)10-15-25(26)29/h2-16,28-30H,1H3
4.3 InChlKey
QDCJDYWGYVPBDO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=CC=CC=C32)O)C4=C(C=CC5=CC=CC=C54)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
