3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
2.3547 0.5884 0.7014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 0.4095 0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 -0.3587 -2.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7025 -1.3277 -1.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 0.3519 2.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3382 -0.6021 2.5271 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2213 -1.2096 -0.2667 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1677 -2.5257 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 -3.8035 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0554 0.0474 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 -5.0256 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5139 -4.0125 -0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5486 -0.9857 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2752 0.3348 1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 -0.0931 1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5729 0.8949 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5693 0.3155 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6532 1.1459 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5904 0.9057 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4418 0.0890 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9033 2.2629 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8688 2.4359 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2266 0.0976 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4459 0.3221 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8524 2.8117 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 2.6689 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1755 0.6466 -1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6614 1.6119 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4884 2.0037 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 -1.2999 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 -2.5084 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3961 -2.6082 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 -3.7443 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 0.9536 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1454 -5.1563 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 -5.9391 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 -4.9226 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 -4.0031 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 -3.2341 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 -4.9730 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 -0.2124 -3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4310 1.7818 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8521 0.0578 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8065 -0.7362 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 0.8542 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 -0.9209 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 2.9031 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2596 3.2672 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9892 -0.9603 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0594 -0.5009 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0955 3.8684 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0404 3.6731 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6702 0.0178 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4429 1.7934 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2269 2.4311 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 9 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 12 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 27 2 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1,3-dioxo-1,3-bis(phenylmethoxy)propan-2-yl]-4-methylpentanoic acid
4.2 InChl
InChI=1S/C23H26O6/c1-16(2)13-19(21(24)25)20(22(26)28-14-17-9-5-3-6-10-17)23(27)29-15-18-11-7-4-8-12-18/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,25)
4.3 InChlKey
NXIKOYYFZGXXFC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(C(C(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)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
