3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 68 0 1 0 0 0 0 0999 V2000
3.7976 -0.0652 1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1513 -3.8595 -0.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0812 2.4100 0.3571 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3051 -0.7394 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4282 2.9915 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 -4.0198 -0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6591 0.7068 0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8923 -0.8488 -1.3238 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9897 0.2865 -0.2287 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3601 1.0127 -0.1413 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5016 -1.5301 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 -1.9780 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0340 -0.2964 -2.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 -2.1961 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 2.2112 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 0.0512 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1219 1.2937 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -1.6594 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1203 -0.7511 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 -2.8691 0.2804 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6795 2.9371 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5680 -0.4903 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0795 1.4938 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 -3.5147 1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 3.6081 2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 -4.5811 2.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3129 -3.1540 2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3489 1.8795 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2980 2.9999 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4844 2.9008 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3544 4.1219 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0809 1.6482 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 -0.1829 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 1.3919 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 -0.8155 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -2.2823 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 -2.8511 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 -2.3256 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 0.3811 -3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0135 -1.1125 -3.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9718 0.2460 -2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5607 -1.5005 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 -2.9888 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1272 1.8781 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 2.9603 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 1.8981 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8520 -2.2610 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7963 -2.0942 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7189 0.5530 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9647 -1.1319 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 0.9581 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1737 2.8534 2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9835 4.1564 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 4.3141 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 -5.3720 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3169 -4.1598 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6317 -5.0516 3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2372 -0.5432 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0126 -2.3884 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 -3.6151 3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6560 -4.8609 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9603 3.9691 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9084 5.0127 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3253 3.9565 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5213 4.3393 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3632 0.8331 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4741 1.8483 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9069 1.2989 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 22 1 0 0 0 0
4 58 1 0 0 0 0
5 21 2 0 0 0 0
6 61 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 33 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
17 23 2 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-2-[(1R,2R,7R)-2-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
4.2 InChl
InChI=1S/C25H36O7/c1-16(2)13-23(28)31-12-9-21-20(14-18(5)27)24(29)19(15-26)7-10-25(21,6)11-8-22(32-30)17(3)4/h7,9,12-13,20-22,26,30H,3,8,10-11,14-15H2,1-2,4-6H3/b12-9+/t20-,21-,22-,25+/m1/s1
4.3 InChlKey
UJJUMNMPDZRFHA-UGQYKUETSA-N
4.4 Canonical SMILES
CC(=CC(=O)O/C=C/[C@@H]1[C@H](C(=O)C(=CC[C@@]1(C)CC[C@H](C(=C)C)OO)CO)CC(=O)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
