3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
4.1888 0.6030 -1.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6921 1.7832 -0.8256 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0342 2.7438 -1.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6068 -1.1461 0.4463 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3399 -1.9466 -0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9330 -0.7517 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 -2.5239 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 -1.9788 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3868 -3.1156 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 0.1599 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 -1.5899 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7595 0.1491 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 -0.4189 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 0.5376 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 0.5410 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 0.8937 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 -0.6825 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6171 1.5670 2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 1.6789 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 1.5463 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0418 -0.3346 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4736 1.8113 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0307 0.4737 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 -1.2641 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5154 -1.6492 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7367 -0.2429 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1843 -3.0535 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -3.3088 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 -2.3826 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4762 -1.4031 2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6009 -2.8304 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2112 -2.7629 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2958 -3.6545 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7801 -3.8362 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 0.7681 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5835 -2.2016 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 -1.2879 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 1.0677 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0266 -0.3489 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4159 -0.0179 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 -1.3154 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 -1.1225 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4727 2.2563 2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 2.5040 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0541 -1.4147 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0618 2.7945 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9866 0.2826 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 2 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 22 2 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7S,8E,10Z)-7-[2-(furan-3-yl)ethyl]-6,7-dimethyl-3,4,5,6-tetrahydrocyclodeca[c]furan-1-one
4.2 InChl
InChI=1S/C20H24O3/c1-15-6-7-17-14-23-19(21)18(17)5-3-4-10-20(15,2)11-8-16-9-12-22-13-16/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3/b5-3-,10-4+/t15-,20+/m1/s1
4.3 InChlKey
YOTWCVLUMOQAFC-CIGQNIJYSA-N
4.4 Canonical SMILES
CC1CCC2=C(C=CC=CC1(C)CCC3=COC=C3)C(=O)OC2
4.5 lsomeric SMILES
C[C@@H]1CCC2=C(/C=C\C=C\[C@@]1(C)CCC3=COC=C3)C(=O)OC2
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
