3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
5.1275 -0.6362 -2.7259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6833 -0.9912 -0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8395 -2.2655 0.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8244 -0.4327 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9640 1.3368 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0448 0.2386 0.7710 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1489 1.0753 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5593 0.3844 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5100 -1.1617 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3776 2.7511 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3456 1.3295 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6726 -0.2170 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5521 -0.3497 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2023 -1.4262 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1753 -2.2613 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 -0.0767 1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 0.9711 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9620 1.1019 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2168 0.3493 -0.1340 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4168 -1.1962 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6922 0.2751 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4384 1.1826 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5804 -0.6894 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7294 0.7081 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1441 0.3566 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9188 1.7431 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2178 1.2696 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3510 -0.0834 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2672 1.4320 0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 2.9162 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 2.9437 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1228 3.5178 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2407 1.5561 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0118 2.0851 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8566 0.3654 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8659 0.3015 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 -1.2645 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5261 -2.4316 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1276 -1.8921 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2295 -2.7425 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9474 -3.0396 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 1.7688 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5638 0.7057 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2251 2.1590 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7074 0.8442 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 2.0725 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 -1.5759 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6475 1.0485 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 9 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
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(furan-3-yl)-5-[2-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethyl]-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C20H24O4/c1-13-10-16(21)11-20(2,3)17(13)6-4-14-5-7-18(24-19(14)22)15-8-9-23-12-15/h5,8-10,12,17-18H,4,6-7,11H2,1-3H3/t17-,18+/m0/s1
4.3 InChlKey
JVCOVRPXVQTCSZ-ZWKOTPCHSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC([C@H]1CCC2=CC[C@@H](OC2=O)C3=COC=C3)(C)C
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
