3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
6.2835 -1.0876 1.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7825 0.7852 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7372 -1.1763 -0.8917 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -0.2802 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 0.5629 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 0.5088 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -0.2749 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9993 -0.3724 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3950 0.5739 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2798 0.4646 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 -0.2713 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5554 -0.3677 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9243 0.6015 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8773 0.4034 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2270 -0.1978 0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1521 -0.4376 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4335 0.3951 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4773 0.6892 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6666 -0.4874 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6992 -0.0313 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4352 -0.9906 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4155 -0.8820 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1511 1.2616 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 1.1705 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7461 1.2449 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8043 1.0747 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 -0.8725 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 -0.9821 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9497 -0.9383 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 -1.1027 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4016 1.1319 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3840 1.3143 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3331 1.0135 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2419 1.2158 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6563 -0.8354 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6842 -1.0036 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5162 -0.8854 -1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5628 -1.1512 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 1.3500 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9312 1.1444 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9014 0.9482 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8848 1.1646 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1833 -0.8045 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1750 -1.1611 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1115 -1.0191 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4896 0.9722 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4210 1.1130 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3196 1.5600 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6924 1.0227 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6541 -1.0546 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7235 -1.1970 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5734 0.1254 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0810 -1.6346 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5926 0.3443 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 53 1 0 0 0 0
2 20 1 0 0 0 0
2 54 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxyheptadecanoic acid
4.2 InChl
InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)
4.3 InChlKey
FWZUXWSQLNHYIC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC(CC(=O)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
