3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
3.5300 -0.9299 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8414 0.8217 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0117 -3.3665 0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9906 1.3067 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 0.2534 0.6163 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6233 0.3472 -0.5128 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8538 1.2408 0.4901 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3923 -1.0808 0.6603 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0025 1.7686 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 2.5359 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9936 2.8876 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 -0.8049 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8623 0.4002 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1458 0.1425 -1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 1.5696 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 -2.2513 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0481 -2.0328 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 -0.5248 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -3.2451 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5871 -0.0489 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 0.2314 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9757 -0.6717 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 1.4210 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1536 0.0301 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 0.4068 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7492 -1.3012 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7594 1.8267 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 2.0360 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6907 2.4821 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0772 3.3739 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 3.7890 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 3.1582 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 0.9060 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6373 -0.8261 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3161 0.1759 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7925 0.6712 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3453 2.2115 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7402 2.0914 2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 -1.4224 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9094 0.2097 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 -3.9447 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8667 -3.0109 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 -3.7575 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1546 0.8208 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 -0.8406 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8256 -1.7064 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4055 2.3916 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1445 -0.2216 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 16 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 8 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 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 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
(1S,4S,8S,12R)-9-[2-(furan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione
4.2 InChl
InChI=1S/C20H24O4/c1-12-14(6-5-13-7-10-23-11-13)19(2)8-4-9-20(3)17(19)16(15(12)21)24-18(20)22/h7,10-11,16-17H,4-6,8-9H2,1-3H3/t16-,17-,19-,20+/m1/s1
4.3 InChlKey
FREUGTILYKJVRL-LFGUQSLTSA-N
4.4 Canonical SMILES
CC1=C(C2(CCCC3(C2C(C1=O)OC3=O)C)C)CCC4=COC=C4
4.5 lsomeric SMILES
CC1=C([C@]2(CCC[C@]3([C@@H]2[C@@H](C1=O)OC3=O)C)C)CCC4=COC=C4
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
