3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 69 0 1 0 0 0 0 0999 V2000
-7.1231 0.3252 -1.8264 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5373 2.2251 -0.9599 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 1.2328 -2.3841 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1862 1.7377 -2.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6132 4.3759 -0.3347 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 1.3131 2.9117 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 0.7440 2.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8099 -2.7512 -1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 -2.3823 1.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1657 0.8516 -0.1093 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1644 2.0125 0.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3738 1.5245 -0.7684 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0413 3.2210 0.3765 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4777 2.8630 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 -0.3370 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 1.7720 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 -1.4135 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7760 1.7879 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8442 -2.3901 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2587 1.5404 1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0269 -2.5245 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2676 -3.8552 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6940 1.5865 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 -4.0676 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1858 -2.9781 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6037 0.1815 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1603 -1.7160 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2472 0.8534 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0744 -1.0614 1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3613 0.2826 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5556 -2.3125 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0717 -1.0501 -2.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1884 -1.6322 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8318 -0.9601 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 1.0009 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4557 0.5293 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 2.1960 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2886 0.9362 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0037 3.4552 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9473 3.6393 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0768 2.7246 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7093 -0.7109 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3327 -0.0328 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3960 1.5724 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9715 2.2051 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2052 5.1070 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3123 -1.3848 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4388 1.9843 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6272 -3.1241 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 -1.6917 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 -2.4892 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7677 -3.9044 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9824 -4.6875 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 2.6215 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6961 1.2659 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7398 -4.1175 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7145 -5.0209 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0445 -0.9386 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9208 1.8345 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5764 -1.5897 2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7146 -2.7633 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 -1.5510 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 -3.1105 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0110 -1.7778 -3.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6471 -0.2438 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0826 -0.6338 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5541 -2.6002 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6977 -1.4211 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 12 1 0 0 0 0
4 45 1 0 0 0 0
5 13 1 0 0 0 0
5 46 1 0 0 0 0
6 20 2 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 58 1 0 0 0 0
28 30 2 0 0 0 0
28 59 1 0 0 0 0
29 33 1 0 0 0 0
29 60 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 34 2 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
4.2 InChl
InChI=1S/C26H33F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,21-24,31-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t21-,22-,23+,24-/m1/s1
4.3 InChlKey
KSDDYCRRTVADFZ-OHDKTVHDSA-N
4.4 Canonical SMILES
CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(=O)COC2=CC=CC(=C2)C(F)(F)F)O)O
4.5 lsomeric SMILES
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(=O)COC2=CC=CC(=C2)C(F)(F)F)O)O
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
