3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 66 0 0 0 0 0 0 0999 V2000
-0.8585 2.3504 0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7903 2.5679 0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5499 3.8641 -0.5025 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1562 1.1282 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3616 2.1054 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6465 0.8478 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1275 3.2960 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9089 2.8253 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 1.6084 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 -0.3201 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0145 1.7380 -2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 -0.1672 -1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -1.6500 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 1.3327 2.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4677 -2.8149 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 -3.6165 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 -3.0133 2.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2139 -4.8331 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 -4.6255 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 -3.4320 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1035 -2.3883 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 -3.5444 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8982 -1.1441 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0498 -0.0224 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 1.2401 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1309 1.4886 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 2.3986 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8045 2.7804 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5717 2.4624 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2681 1.5817 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2628 3.8771 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9897 3.9720 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4862 3.6585 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8815 2.5891 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9642 -0.1177 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0801 -0.4225 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 2.6154 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 1.0213 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3764 2.0495 -3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 -0.6659 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 -0.8709 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0694 0.0644 -2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0725 -1.9300 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 -1.5431 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5126 1.3541 3.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1583 0.3581 2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9292 2.1012 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4677 -3.3859 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9287 -2.9791 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 -3.9681 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3700 -2.2117 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7627 -5.6720 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 -5.1473 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7037 -5.5261 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8437 -4.5221 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 -2.4174 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5921 -3.6612 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 -4.4140 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 -2.6687 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 -1.3867 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3357 -0.8080 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6054 -0.3752 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 0.2151 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 0.7111 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 3.3255 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2754 3.3931 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 2 0 0 0 0
2 28 1 0 0 0 0
2 66 1 0 0 0 0
3 28 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 16 2 3 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 21 2 3 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 26 2 3 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-formyl-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)trideca-2,6,10-trienoic acid
4.2 InChl
InChI=1S/C25H38O3/c1-19(11-7-13-22(18-26)17-24(27)28)9-6-10-20(2)14-15-23-21(3)12-8-16-25(23,4)5/h10-11,17-18H,6-9,12-16H2,1-5H3,(H,27,28)
4.3 InChlKey
MGMXLKKZMIONLA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)CCC(=CCCC(=CCCC(=CC(=O)O)C=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
