3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 59 0 0 0 0 0 0 0999 V2000
3.1338 4.4051 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6826 -1.4922 1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3489 1.1358 1.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 -3.1421 1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 -0.9284 1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3414 3.2834 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1966 2.0072 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0873 3.1932 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 1.6091 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 2.0468 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6111 0.3639 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0983 1.9973 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0665 -2.6728 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3907 -0.2098 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 -0.9145 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0679 0.8800 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 -1.3510 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3642 0.8796 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8260 -3.0153 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 -3.8624 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6645 -0.0479 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8231 -1.6182 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6059 -2.4759 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7824 -0.0709 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0256 3.4655 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 1.1833 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0693 2.1688 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3612 3.0950 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5463 4.1462 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2972 2.4394 -1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 1.4391 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 2.1737 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6763 1.0857 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9543 0.1688 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5108 0.5858 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8161 1.8646 -1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6173 2.9614 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9700 -0.5520 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9800 -1.4611 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 0.7597 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8280 1.8706 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7311 -1.7042 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7468 -0.7806 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3051 0.9900 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5529 -0.0800 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1070 -3.2270 -2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1075 -2.1876 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 -3.8925 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -3.9777 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 -3.7493 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 -4.7993 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4551 -0.2191 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4398 -0.7584 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0904 0.9575 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4880 -1.7335 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9745 -1.8400 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5800 -2.3878 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8966 4.4455 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4039 -1.3953 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6043 1.2249 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 58 1 0 0 0 0
2 23 1 0 0 0 0
2 59 1 0 0 0 0
3 24 1 0 0 0 0
3 60 1 0 0 0 0
4 23 2 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 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 17 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid
4.2 InChl
InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)
4.3 InChlKey
HYHMLYSLQUKXKP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CCCCCC(CCCCCC(C)(C)C(=O)O)O)C(=O)O
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
