3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
2.4845 0.8680 -0.0991 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6534 2.1135 1.3739 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7896 -4.2499 -1.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3018 -3.3928 0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 0.6606 1.2426 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1314 -0.8235 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5758 -1.7572 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0642 1.3406 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5527 -3.2109 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1200 1.3120 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 -4.1670 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9725 0.6837 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2282 0.8042 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3573 0.7235 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4832 -3.8783 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6870 1.0641 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6413 -0.2583 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9798 1.9786 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8059 -0.1466 -1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1444 2.0901 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8307 1.1166 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7766 1.3280 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5573 1.0276 -1.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0640 1.4327 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0099 1.6442 -2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1536 1.6965 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 1.2101 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1043 -1.2041 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4912 -0.9018 2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 -1.4368 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 -1.7032 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4493 0.8642 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1423 2.3888 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0299 -3.2754 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5737 -3.5320 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7526 1.8615 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3536 0.2955 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0240 -5.1978 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 -4.0993 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9691 1.4434 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9847 -0.2912 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 -0.1310 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 0.4047 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0664 -1.1797 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6693 2.8152 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1278 -0.9741 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7294 3.0046 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7755 0.9105 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8937 1.2926 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4640 1.1146 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7304 -4.0740 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9547 1.4728 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0798 1.8502 -3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1138 1.9427 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 51 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 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
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 23 2 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 25 2 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,8-bis(benzylsulfanyl)octanoic acid
4.2 InChl
InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)
4.3 InChlKey
ZYRLHJIMTROTBO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2
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
