3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 84 0 0 0 0 0 0 0999 V2000
-1.5113 1.9412 -2.2682 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5067 1.3725 -0.0825 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.4563 -0.6706 1.3169 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8365 -1.1757 0.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0739 1.6125 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7439 1.5556 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0678 -1.7814 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5369 -2.7633 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 1.0359 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5165 0.7479 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 -0.5800 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4548 -1.3296 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5496 -0.0705 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6118 -0.5901 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 1.6662 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2641 1.3466 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3980 0.0336 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2023 -0.7309 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6955 1.1567 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 0.6066 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0853 1.0503 -1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5293 2.0650 2.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7350 0.5444 3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1690 2.8453 2.5083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 3.0157 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7301 1.6931 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5856 0.9368 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 -2.8034 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3945 -1.3750 -1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 -2.5970 -2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3254 -2.9237 2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1164 -3.3704 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2469 -3.7118 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -0.4435 -2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1479 1.6912 -2.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 2.5504 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1250 2.3823 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 -0.3157 -2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2683 -1.2508 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 1.2386 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6224 2.5624 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8546 2.7758 1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4439 -0.2869 3.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7311 0.9873 4.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7373 0.1222 3.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4038 3.6686 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 2.6018 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3223 3.2507 3.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8576 3.5539 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2904 3.5922 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7868 3.0531 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5220 2.4201 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1965 2.0358 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2320 0.7560 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9638 0.7802 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4053 1.6067 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0421 -0.0227 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3867 -2.5166 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6658 -2.9924 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7410 -3.7731 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0615 -0.8320 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9324 -2.2544 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1950 -0.7182 -2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 -2.8371 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0885 -2.0776 -3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7031 -3.5471 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4016 -2.7682 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2025 -3.9363 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9562 -2.2232 3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 -3.3685 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 -2.8637 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1929 -4.4210 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2091 -4.7557 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3007 -3.4592 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7574 -3.6527 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4174 -0.6058 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 -0.9417 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6944 -0.9685 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3100 2.7514 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 1.1790 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8599 1.6238 -3.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3317 -0.5187 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1397 -0.9725 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 82 1 0 0 0 0
4 14 1 0 0 0 0
4 83 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
15 19 2 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
4.2 InChl
InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
4.3 InChlKey
FYPMFJGVHOHGLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(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
