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
2.3124 0.6540 0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3147 0.3816 0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 -0.5013 -2.4342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 -1.8086 -1.2075 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 0.3899 2.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3501 -0.6163 2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 -1.1839 -0.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3365 -2.5018 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6022 -3.7560 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 0.0668 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -4.9967 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8919 -3.6767 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 -1.2160 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2407 0.3763 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 -0.1022 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5263 0.9832 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6031 0.2596 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5982 1.2589 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6388 0.8317 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4009 0.2182 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9733 2.1783 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7795 2.5527 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2550 0.0103 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3976 0.4746 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9364 2.7102 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7762 2.8092 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2179 0.5420 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 1.7700 -1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5587 1.8920 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1493 -1.0575 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5877 -2.6792 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1417 -2.4026 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 -3.8905 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.9646 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4639 -4.9386 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 -5.9056 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2940 -5.1032 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7536 -3.4657 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8341 -2.8941 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0825 -4.6206 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -0.5160 -3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 1.8646 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8236 0.1499 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8178 -0.7973 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6112 0.7948 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 -0.7951 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4932 2.8251 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1537 3.3692 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9957 -1.0421 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0270 -0.3346 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 3.7614 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9220 3.8178 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7020 -0.0948 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3611 1.9697 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3084 2.3061 -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
(2R)-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)/t19-/m1/s1
4.3 InChlKey
NXIKOYYFZGXXFC-LJQANCHMSA-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
CC(C)C[C@H](C(C(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)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
