3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 55 0 0 0 0 0 0 0999 V2000
-2.3390 -1.2061 1.1409 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.0174 -1.6761 -0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9960 -1.7942 -1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 -2.7050 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 0.7630 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2085 -3.1572 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8288 -0.4649 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -1.4763 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7307 2.0882 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1778 -2.0918 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5085 -0.4874 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 2.1875 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3456 -1.5560 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0809 -1.6765 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7199 2.4017 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 -0.5403 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 2.4996 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4900 2.5450 -2.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4270 0.1647 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4832 0.0414 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1953 1.3822 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3074 1.1357 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0196 2.4763 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0755 2.3532 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7713 -1.2068 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 -3.5206 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8227 -2.5519 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5682 0.6869 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1709 0.7813 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0917 -3.4949 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0105 -4.0388 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 -1.4207 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 2.2550 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 2.9024 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4736 0.0294 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 0.0069 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7333 -1.5023 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6019 2.0976 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 -1.8854 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -2.4903 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0608 -1.4490 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7225 -0.8107 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4950 0.3371 1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 -0.1973 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 3.4754 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 1.7202 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 2.3836 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1999 1.7534 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5731 2.4935 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2628 3.5105 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 1.5038 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1324 1.0586 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8407 3.4237 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7169 3.2054 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2041 -2.5155 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 25 1 0 0 0 0
2 55 1 0 0 0 0
3 25 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 2 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid
4.2 InChl
InChI=1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+
4.3 InChlKey
WUILNKCFCLNXOK-CFBAGHHKSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCSC1=CC=CC=C1C(=O)O)C)C)C
4.5 lsomeric SMILES
CC(=CCC/C(=C/CC/C(=C/CSC1=CC=CC=C1C(=O)O)/C)/C)C
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
