3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
4.9552 -0.1893 -2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5553 -1.9412 -1.8397 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -1.5189 0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 -3.2526 0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2188 1.1906 -0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7729 2.8870 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8498 -0.2612 -0.5990 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4323 -0.4854 -0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1611 1.0358 -1.3077 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9724 -1.9237 -0.4735 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9020 -1.0792 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2610 -0.2171 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8185 -2.4103 0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5360 1.5924 -1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3081 -1.4278 2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2252 -2.4515 1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0716 2.1905 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0265 1.0136 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5610 -3.2600 -2.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9382 3.4581 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5188 -2.0829 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1942 4.4740 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4991 3.9914 1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 -1.0173 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8307 -1.3092 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8681 -0.3161 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1763 -0.6021 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2518 0.3459 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5599 0.0598 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5991 1.0396 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9036 0.7454 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9864 1.7217 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7710 0.2091 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3931 1.7961 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7958 -2.6339 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8482 -1.0430 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6573 -2.1391 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1073 -0.6961 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5216 -3.4207 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2458 0.8198 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5652 2.3270 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2936 -1.9002 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1967 -1.1571 3.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6123 -3.4489 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3484 -2.2906 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6224 1.4964 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9753 1.8730 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8833 1.1885 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 -3.1944 -3.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7615 -3.8691 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5323 -3.7445 -2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6520 4.0601 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8906 5.2293 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4484 4.9816 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0441 3.2191 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6938 4.3584 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1932 4.8145 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1778 -0.0123 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1547 -2.3238 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5513 0.6988 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4823 -1.6217 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9465 1.3604 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8756 -0.9507 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2847 2.0466 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2224 -0.2606 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9268 1.8507 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 21 2 0 0 0 0
5 32 1 0 0 0 0
5 66 1 0 0 0 0
6 32 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 20 2 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 25 2 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
26 27 2 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
28 29 2 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
30 31 2 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E,4E,6E,8E)-10-[(1R,2S,3R)-2-methoxy-4-methylidene-3-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid
4.2 InChl
InChI=1S/C26H34O6/c1-18(2)14-17-21-26(4,32-21)24-19(3)15-16-20(25(24)30-5)31-23(29)13-11-9-7-6-8-10-12-22(27)28/h6-14,20-21,24-25H,3,15-17H2,1-2,4-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t20-,21-,24-,25-,26?/m1/s1
4.3 InChlKey
OZEROECWNOAONO-KOHINBKPSA-N
4.4 Canonical SMILES
CC(=CC[C@@H]1C(O1)(C)[C@H]2[C@@H]([C@@H](CCC2=C)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)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
