3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 46 0 0 0 0 0 0 0999 V2000
8.8676 -0.5594 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8121 1.4465 0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 -0.5303 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 0.3516 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 0.2653 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6629 -0.4884 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4192 -0.6119 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9124 0.3937 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6904 0.2414 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1839 -0.4434 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9747 -0.5816 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4341 0.4386 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2432 0.2723 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7339 -0.3474 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4965 -0.6008 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9776 0.5278 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7616 0.2260 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1674 -1.2287 -1.0414 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1493 -1.1386 0.7172 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4125 0.9272 -1.1564 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3448 1.0732 0.6014 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2033 0.8430 -1.1768 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1718 0.9914 0.5777 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6245 -1.0787 0.8240 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7188 -1.1974 -0.9346 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4516 -1.3082 -0.9897 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3714 -1.2147 0.7714 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8464 1.1165 0.7336 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9622 0.9686 -1.0215 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7405 0.8352 -1.0468 H 1 0 0 0 0 0 0 0 0 0 0 0
2.6360 0.9535 0.7072 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2437 -1.1818 -0.7402 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1441 -0.9995 1.0127 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9184 -1.1887 0.9224 H 1 0 0 0 0 0 0 0 0 0 0 0
4.0366 -1.2817 -0.8322 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3582 1.1929 0.8385 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.4765 0.9834 -0.9060 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2102 0.9415 0.9219 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2839 0.9124 -0.8368 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.8252 -1.0905 -0.5710 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.6912 -0.9025 1.1748 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5294 -1.2683 -0.7519 H 1 0 0 0 0 0 0 0 0 0 0 0
6.4820 -1.2039 1.0308 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.9386 1.2583 1.0474 H 1 0 0 0 0 0 0 0 0 0 0 0
-10.0742 1.0715 -0.7118 H 1 0 0 0 0 0 0 0 0 0 0 0
-10.8742 -0.0853 0.3676 H 1 0 0 0 0 0 0 0 0 0 0 0
9.6930 -0.0292 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 47 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 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 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 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 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
M ISO 8 18 2 19 2 20 2 21 2 22 2 23 2 24 2 25 2
M ISO 8 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2
M ISO 8 34 2 35 2 36 2 37 2 38 2 39 2 40 2 41 2
M ISO 5 42 2 43 2 44 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosadeuteriopentadecanoic acid
4.2 InChl
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2
4.3 InChlKey
WQEPLUUGTLDZJY-AUFKXYATSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=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
