3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 0 0 0 0 0 0999 V2000
4.1244 -1.2285 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6681 -1.2346 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 2.0507 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1111 -0.6267 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4519 0.7455 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3737 -0.5064 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9388 1.0081 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5688 -0.6461 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5501 -0.2141 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8742 0.8638 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 -0.5338 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6277 1.5171 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7517 2.2432 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -1.3229 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9697 -0.4037 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 0.9990 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0999 1.6462 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 -0.9508 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1383 -0.9668 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7336 0.7796 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 -1.6502 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1269 0.6991 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9890 -1.7187 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7518 -0.5490 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5650 2.6022 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4882 2.8703 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5438 2.8188 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8307 -2.4063 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1868 1.5784 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0534 2.7287 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2298 -2.0420 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1276 -0.5092 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5738 -0.6702 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2415 -2.0583 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5938 -0.6976 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1397 -0.5259 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0173 -2.5700 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 1.6055 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4711 -2.6929 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3735 -1.5632 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 24 1 0 0 0 0
4 40 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 12 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,9,14(19),15,17-octaen-17-ol
4.2 InChl
InChI=1S/C20H16O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,21H,10H2,1-2H3
4.3 InChlKey
JKBQWLWECJXFBS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC3=C(C=C2O1)OC4=C3COC5=C4C=CC(=C5)O)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
