3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
4.4559 -0.6800 -1.7580 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1027 -2.4419 -0.6668 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3888 -1.5834 -2.2042 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1372 -2.1770 1.0840 F 0 0 0 0 0 0 0 0 0 0 0 0
8.1053 -0.2306 1.2510 F 0 0 0 0 0 0 0 0 0 0 0 0
8.3124 -1.3946 -0.5774 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6077 0.8141 -0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7122 -0.0355 -0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5657 -1.1480 2.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4064 1.7345 0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9464 1.0934 0.6190 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1407 0.4740 -0.3047 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5472 -0.2358 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 -0.5817 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 2.7814 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 1.9417 1.4818 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5518 0.7816 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1077 2.3843 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 2.6392 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7134 2.0859 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 1.1539 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 3.2667 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 -0.0139 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9738 0.7510 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2456 -0.0042 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9449 0.2982 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1951 -0.3786 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9992 -0.4977 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3950 -0.1191 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5339 -1.2797 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4468 -1.0519 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8924 -1.7635 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4057 -0.2523 0.0285 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9132 -1.9805 1.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3332 -1.6458 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9869 -2.7039 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 0.8405 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 0.1246 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -1.0297 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5152 -0.1530 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5800 -0.5377 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 -1.5961 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 3.7987 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6722 2.7101 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 2.1747 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 1.6997 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5764 3.2742 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1249 2.7098 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 1.9706 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5387 3.6103 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 1.9559 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1829 2.8343 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9094 0.2620 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 1.7779 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4920 3.1293 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 3.9633 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 3.7759 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 -0.8991 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2446 1.6339 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3719 0.0942 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7936 0.6326 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9599 -0.9121 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1294 1.2295 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6993 -0.7608 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4350 0.9050 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2160 0.5195 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8905 -3.0167 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0333 -1.6875 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6791 -2.3962 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0519 1.3839 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9464 -3.6400 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2964 -2.6056 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3408 -0.1245 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2232 -1.3018 2.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 31 1 0 0 0 0
5 31 1 0 0 0 0
6 31 1 0 0 0 0
7 27 1 0 0 0 0
7 70 1 0 0 0 0
8 33 1 0 0 0 0
8 73 1 0 0 0 0
9 34 1 0 0 0 0
9 74 1 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 18 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 17 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
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 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 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 2 0 0 0 0
26 63 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
32 34 1 0 0 0 0
32 36 2 0 0 0 0
33 35 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
4.2 InChl
InChI=1S/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
4.3 InChlKey
XPYGGHVSFMUHLH-UUSULHAXSA-N
4.4 Canonical SMILES
CC(CCCC(C(F)(F)F)(C(F)(F)F)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
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
