3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-4.4628 -3.0791 -0.7138 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4918 -0.0786 1.3753 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 0.9582 -0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2746 -1.9679 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4686 -0.1932 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7310 -0.5612 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4340 -1.2248 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 -2.5371 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7717 -1.9686 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0869 -2.5232 1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 1.2692 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0707 -0.8860 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7604 -3.4669 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3996 1.9773 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8150 1.9187 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0728 -1.8196 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 -3.1091 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 4.0108 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1669 3.3525 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5824 3.2939 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5092 5.4811 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0664 5.8278 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 -1.4482 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 -1.1359 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8396 -0.7646 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4483 -0.0578 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5716 -1.1113 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5256 -0.0430 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7921 0.3031 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9152 -0.7502 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9264 0.3338 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4546 0.2222 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2029 -2.9760 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3401 -1.3451 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9568 -1.5695 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4998 -3.5345 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0315 -2.5628 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6010 -1.8937 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7695 0.1175 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0087 -4.4821 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 1.4770 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 1.3724 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3456 -3.8484 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 3.8993 -2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2624 3.7947 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 5.9611 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7602 5.9188 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 5.4009 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9290 6.9136 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7970 5.4440 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8896 0.2191 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1092 -1.6625 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2491 0.8539 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4488 -1.0400 2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4360 0.1807 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 8 1 0 0 0 0
2 31 1 0 0 0 0
2 55 1 0 0 0 0
3 31 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 39 1 0 0 0 0
13 17 2 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 20 2 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 3 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 30 2 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[4-(4-ethylphenyl)-2,2-dimethylthiochromen-6-yl]ethynyl]benzoic acid
4.2 InChl
InChI=1S/C28H24O2S/c1-4-19-7-12-22(13-8-19)25-18-28(2,3)31-26-16-11-21(17-24(25)26)6-5-20-9-14-23(15-10-20)27(29)30/h7-18H,4H2,1-3H3,(H,29,30)
4.3 InChlKey
LHUPKWKWYWOMSK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C
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
