3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
2.1843 -0.6047 0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2153 0.4311 0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9980 -1.5772 -1.8782 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 3.2231 0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8273 0.9987 -0.2168 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8112 -0.1939 0.7286 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1488 1.6610 0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3831 1.9077 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0223 -1.3368 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9954 0.4613 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 -2.0189 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7492 2.4786 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5931 -3.1211 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6844 1.1472 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 -1.9515 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7958 -3.0818 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5996 -1.7967 2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 2.0260 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 1.3478 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8860 0.6873 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 0.1113 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 2.2735 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 2.7435 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 2.3552 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7091 2.9096 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 1.8620 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0861 3.3004 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4840 -4.0926 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 -2.9538 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7122 0.7060 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8228 0.3832 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4355 -2.8619 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 -4.0130 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1207 -0.9728 2.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 -2.6983 2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6667 -1.5651 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3519 0.5516 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3128 0.9359 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0489 2.0741 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 15 2 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S,5S)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)-4-(3-oxobutyl)oxolan-2-one
4.2 InChl
InChI=1S/C15H20O4/c1-8-4-7-12(17)13(8)14-11(6-5-9(2)16)10(3)15(18)19-14/h10-11,14H,4-7H2,1-3H3/t10-,11-,14-/m0/s1
4.3 InChlKey
PDSCDNUFADIZFU-MJVIPROJSA-N
4.4 Canonical SMILES
CC1C(C(OC1=O)C2=C(CCC2=O)C)CCC(=O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H](OC1=O)C2=C(CCC2=O)C)CCC(=O)C
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
