3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 77 0 1 0 0 0 0 0999 V2000
-5.9338 1.6305 -0.5107 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 -2.0694 1.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0061 -2.0365 -0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 0.9488 -0.8467 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1311 0.4551 0.4438 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4385 -0.2893 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 1.9531 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0032 1.7098 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 -0.4501 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 -1.3332 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0891 1.7161 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5720 -1.6720 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2918 2.3973 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0270 2.4108 -0.8942 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2907 2.1200 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2953 -0.2333 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 3.8882 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3684 -1.1347 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4830 0.6755 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6487 -0.9178 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5794 -0.0341 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7516 -1.8618 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8584 -1.4824 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0835 0.2566 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9309 -1.1268 -0.6085 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2865 0.9722 0.6331 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4224 0.0104 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1433 -1.5966 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 -2.3290 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4883 0.6602 2.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0850 -0.8914 2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8434 -2.3462 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 -0.1942 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1882 -0.7598 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9548 -0.0122 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 1.4538 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 2.3418 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8327 -2.2522 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 -0.9724 -2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5155 2.6185 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4693 2.0351 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9323 1.1116 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 -2.3139 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3708 -2.2977 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7513 3.1560 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 1.8608 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2644 2.7076 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1665 2.4801 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 0.7024 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8021 4.1932 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 4.0809 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 4.5347 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1669 -2.0416 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7001 0.2200 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3601 0.4585 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1003 -2.4130 0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3893 -2.6309 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6382 -0.7241 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6599 1.7330 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2276 0.5492 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8630 -0.4032 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0063 -1.2126 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3412 -2.6577 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2580 -3.3698 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9214 -1.9688 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8481 1.5349 2.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6696 0.1198 2.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 -1.9609 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6776 -2.7525 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9681 0.1900 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2545 -1.2656 3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0125 -1.0680 3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0718 -2.9529 -2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 -2.7875 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5850 -1.3430 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 23 1 0 0 0 0
2 68 1 0 0 0 0
3 25 1 0 0 0 0
3 69 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 13 2 0 0 0 0
7 14 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 53 1 0 0 0 0
19 21 2 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
24 30 2 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 31 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 32 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
4.2 InChl
InChI=1S/C29H43FO2/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26-,27-,28+/m0/s1
4.3 InChlKey
LRLWXBHFPGSUOX-GJQYOBCGSA-N
4.4 Canonical SMILES
CCC(CC)(C=CCC(C)C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)F)O)C)O
4.5 lsomeric SMILES
CCC(CC)(/C=C/C[C@H](C)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)F)O)C)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
