3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-0.7197 -0.9055 -1.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 2.0959 0.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0315 3.3986 2.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0096 -2.9858 -2.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7461 -0.1353 -0.1935 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0246 1.2366 -0.4726 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2526 0.1564 0.2047 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5506 1.6794 0.0135 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6921 1.9026 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2039 2.1066 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3189 2.1605 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0794 -1.0756 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 2.4224 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2817 -0.7270 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 1.2816 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2559 -2.2199 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 2.6423 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2197 -0.8198 2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 -2.1278 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6905 -0.4443 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 0.6733 -1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 -2.0833 2.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 -3.2997 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1179 -3.2467 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7094 -1.3393 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7832 0.7670 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 -0.6043 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 -0.5091 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3685 -0.0403 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 1.9627 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 1.3002 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 2.8774 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4546 3.1651 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7982 1.5472 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 3.0836 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0438 -1.7814 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2472 -0.5835 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 -0.0824 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6473 -0.3823 2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9925 0.5864 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7444 -0.5995 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 0.0707 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 -2.4286 3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4576 -1.8061 3.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -4.1523 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6084 -4.0744 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7080 -1.1781 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4955 -2.3959 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7158 -1.1250 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 1.1767 -2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 1.4619 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1434 -1.2899 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0354 -1.0398 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 -0.1052 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3662 -1.5005 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2410 0.1381 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 35 1 0 0 0 0
14 20 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
18 22 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 26 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2Z,7R,8R,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione
4.2 InChl
InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11-/t15-,17-,23+,24+/m1/s1
4.3 InChlKey
DZMFTLLDUYBHLI-MUSNRYMWSA-N
4.4 Canonical SMILES
CCCC=C1C23CCC(C=C2C(=O)O1)C(C34C5=C(C=CCC5)C(=O)O4)CCC
4.5 lsomeric SMILES
CCC/C=C\1/[C@]23CC[C@H](C=C2C(=O)O1)[C@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC
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
