3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-4.2604 0.2585 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5598 2.5150 1.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1023 -1.2006 -0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1983 -0.8609 1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3705 0.5962 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0030 0.8711 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2404 1.7612 -0.1106 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9224 1.3847 -0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0696 0.9567 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 1.2173 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4790 1.1681 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 -0.6034 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 1.1346 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9890 1.4016 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 -0.3295 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 0.9139 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 -1.9813 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5957 -0.0120 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8259 -2.6051 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9716 3.8345 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5703 -3.0772 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3576 -3.0422 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2307 -4.3011 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0105 1.7998 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7239 0.0864 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 2.3840 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 2.2847 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 1.7802 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0577 0.0388 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 0.2831 -1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2888 2.0410 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 0.3525 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5079 2.1016 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5520 1.3000 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4184 1.4627 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1275 2.3877 -1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7502 0.6920 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7146 1.7283 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8960 0.3817 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 -1.9835 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3159 -2.6107 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 -2.6954 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8481 3.8227 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 4.3821 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2381 4.3513 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 -3.5332 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3837 -2.9723 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 -2.1502 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 -4.2775 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7703 -4.3922 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4276 -5.1994 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 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 12 2 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-5-[4-[(5S)-5-methoxy-3-oxo-2-[(Z)-pent-2-enyl]cyclopenten-1-yl]butyl]oxolan-2-one
4.2 InChl
InChI=1S/C19H28O4/c1-3-4-5-9-15-16(18(22-2)13-17(15)20)10-7-6-8-14-11-12-19(21)23-14/h4-5,14,18H,3,6-13H2,1-2H3/b5-4-/t14-,18-/m0/s1
4.3 InChlKey
YAALSDMLSCGTLS-LRQNFFAQSA-N
4.4 Canonical SMILES
CC/C=C\CC1=C([C@H](CC1=O)OC)CCCC[C@H]2CCC(=O)O2
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
