3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
0.6127 -1.1637 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0891 2.6398 -0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5461 1.6731 1.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 -0.6094 2.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5221 1.4347 -1.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2501 2.0538 0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4584 -2.4220 0.1541 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1661 -1.2897 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7642 -3.4245 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 -0.2984 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 -1.8226 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6657 0.7436 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6975 -4.0844 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4609 1.7069 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5485 -0.5985 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6138 0.0543 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 1.0889 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9288 -0.3862 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 1.6830 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9511 0.2079 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6581 1.2425 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9571 1.5711 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2240 -2.9663 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 -1.7313 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4325 -0.7465 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -2.9288 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2961 -4.2111 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 0.2316 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6514 -0.8408 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 -1.1413 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 -2.6450 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3608 0.2453 -1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9403 1.3212 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5709 -4.5177 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 -3.3752 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1716 -4.8900 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1701 -1.1926 1.3568 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1311 2.4928 -1.8014 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6079 3.2685 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9751 -0.1352 0.0440 H 1 0 0 0 0 0 0 0 0 0 0 0
5.4541 1.7056 -1.5353 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3976 1.7582 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 22 1 0 0 0 0
5 42 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
M ISO 4 37 2 38 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
2-(5-carboxy-2-ethylpentoxy)carbonyl-3,4,5,6-tetradeuteriobenzoic acid
4.2 InChl
InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8-4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)/i3D,4D,7D,8D
4.3 InChlKey
XFGRNAPKLGXDGF-KNIGXJNHSA-N
4.4 Canonical SMILES
CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC(CC)CCCC(=O)O)[2H])[2H]
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
