3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-4.8330 2.1799 -1.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 -1.5116 2.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -3.5005 0.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2868 1.2503 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5558 2.1028 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 2.0391 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7269 1.2933 -0.8248 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9811 3.4252 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 2.8000 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7357 2.6501 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 1.3891 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1483 -1.1238 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0391 0.3314 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0912 0.1165 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 2.0423 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 -1.7583 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3354 1.2992 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 -2.1817 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 -1.9204 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 0.4587 1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 -2.7672 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1575 -2.5057 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 -2.0183 -2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0756 -1.1613 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6608 -2.9292 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 0.8334 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4602 0.3854 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3571 2.9520 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8284 2.5595 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4539 0.9369 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 3.5491 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8628 4.4379 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1478 2.8049 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1048 3.4408 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5269 2.5772 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 -1.6462 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8283 -1.2973 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 0.5458 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 2.4514 2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1390 1.0190 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 2.6320 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 1.8184 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5251 0.2801 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3101 1.7773 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6809 0.8897 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8475 -0.4276 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3444 1.1680 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9703 2.6697 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -3.0989 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1702 -2.6314 2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -0.9654 -2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 -2.4811 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -2.5148 -3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7817 -1.4178 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3548 -1.9755 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 -1.6976 2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9986 -3.5254 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 48 1 0 0 0 0
2 19 1 0 0 0 0
2 56 1 0 0 0 0
3 25 1 0 0 0 0
3 57 1 0 0 0 0
4 5 1 0 0 0 0
4 6 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 28 1 0 0 0 0
5 29 1 0 0 0 0
6 10 2 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 20 1 0 0 0 0
14 24 2 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 25 2 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-5-methylbenzene-1,3-diol
4.2 InChl
InChI=1S/C22H32O3/c1-15(2)21(24)12-10-17(4)8-6-7-16(3)9-11-20-18(5)13-19(23)14-22(20)25/h8-9,13-14,21,23-25H,1,6-7,10-12H2,2-5H3/b16-9+,17-8+/t21-/m0/s1
4.3 InChlKey
JJBWTWMPOYVCGQ-HOQFMTPUSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1CC=C(C)CCC=C(C)CCC(C(=C)C)O)O)O
4.5 lsomeric SMILES
CC1=CC(=CC(=C1C/C=C(\C)/CC/C=C(\C)/CC[C@@H](C(=C)C)O)O)O
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
