3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 71 0 1 0 0 0 0 0999 V2000
4.5605 3.3361 -1.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7535 0.0052 -0.8669 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2849 2.3276 -0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9482 4.1080 1.1643 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2222 1.5994 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3769 0.9329 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2844 0.1174 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7378 0.5777 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9116 2.3485 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4438 1.9061 1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9786 2.4653 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -1.2452 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3545 0.2878 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 1.0716 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1315 -1.2347 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5691 -0.1415 2.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 -2.5878 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4719 -2.8738 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 -3.6428 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -4.1699 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5094 -4.2506 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5677 -3.2120 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 0.0736 0.4054 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0277 -1.2807 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 -2.3594 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 1.1681 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0807 -3.2273 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5807 1.1123 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4183 2.2820 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6133 3.0302 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6751 0.8269 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1070 0.6491 -2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 2.6200 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2846 1.8065 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8680 1.9221 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2587 3.5165 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8014 -1.6537 -0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 -1.9601 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3217 0.0708 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 -0.6502 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5498 0.9557 -2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 0.1140 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2616 1.5149 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 1.7289 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9543 -0.8739 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 -0.5240 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5490 -0.4284 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9594 -1.0449 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 0.5213 3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 -2.0753 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 -4.0410 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -4.4835 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 -3.2086 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3817 -5.0220 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5522 -4.2877 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1973 -4.1835 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9623 -5.2438 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6530 0.2876 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7701 -1.5656 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 -1.2175 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5330 -2.4285 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9699 -2.6106 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 -4.2474 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3180 -2.8598 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2948 1.1015 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 0.2713 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7032 2.6006 1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 -0.4106 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 1.1720 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 1.0691 -3.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 23 1 0 0 0 0
2 31 1 0 0 0 0
3 28 1 0 0 0 0
3 30 1 0 0 0 0
4 30 2 0 0 0 0
5 31 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 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 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 67 1 0 0 0 0
31 32 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3E,7E)-4,8-dimethyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethyl-5-oxocyclohexen-1-yl)deca-3,7-dienyl] acetate
4.2 InChl
InChI=1S/C27H38O5/c1-18(10-13-23-20(3)12-15-25(29)27(23,5)6)8-7-9-19(2)11-14-24(32-21(4)28)22-16-26(30)31-17-22/h8,11,16,24H,7,9-10,12-15,17H2,1-6H3/b18-8+,19-11+/t24-/m1/s1
4.3 InChlKey
AEZAGVMKPMJSBP-XFAJUAHPSA-N
4.4 Canonical SMILES
CC1=C(C(C(=O)CC1)(C)C)CC/C(=C/CC/C(=C/C[C@H](C2=CC(=O)OC2)OC(=O)C)/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
