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
-3.9088 -0.9301 3.4849 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1088 0.1940 3.0375 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8419 0.3584 1.7345 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0953 1.0098 2.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2640 -0.5140 -0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4118 -3.6217 -2.9998 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4824 -2.2295 -1.3186 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7902 2.0557 -2.3196 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 3.2523 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 1.0119 0.5545 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9225 -0.1686 -0.2195 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5554 1.7016 1.1283 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1962 0.4217 -0.8505 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5455 1.6776 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 0.5877 1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0015 -0.7494 -1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7929 1.7707 2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -2.0334 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6905 -2.6145 -2.2952 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7301 2.4964 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0734 2.2120 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -3.2419 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0809 3.3795 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8402 3.1025 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3025 -2.4759 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3076 2.8241 -1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 -1.4174 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6683 -3.7855 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 1.7391 -2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6039 -1.6684 1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 -4.0366 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9697 -2.9780 1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4215 0.3755 -2.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9827 2.8317 -2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -0.5371 2.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 1.6970 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2129 -0.9563 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3433 2.7293 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0622 0.6814 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5874 1.6881 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3725 2.5589 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 -0.0009 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 -0.0975 2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 -0.0758 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8994 1.4822 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0512 -0.0945 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 2.0532 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9893 -2.7104 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3825 -1.8528 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 3.3375 2.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 2.0010 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2612 1.3212 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0163 -3.9278 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 -3.8351 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 3.6361 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5075 4.2658 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 -3.1924 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3862 2.2370 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 3.9645 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4897 -0.3990 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3510 -4.6352 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 1.6663 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -5.0556 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6192 -3.1935 2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 -0.3902 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4776 0.0929 -2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0988 0.3677 -3.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8176 3.8016 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0549 2.6142 -2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6683 2.9413 -3.9845 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 19 1 0 0 0 0
6 57 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
9 26 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 20 2 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
27 30 2 0 0 0 0
27 60 1 0 0 0 0
28 31 1 0 0 0 0
28 61 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
30 35 1 0 0 0 0
31 32 2 0 0 0 0
31 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 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,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
4.2 InChl
InChI=1S/C26H35F3O6/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/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1
4.3 InChlKey
MKPLKVHSHYCHOC-AHTXBMBWSA-N
4.4 Canonical SMILES
CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)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@H](COC2=CC=CC(=C2)C(F)(F)F)O)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
