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
5.7812 -1.8677 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8258 -2.2976 -0.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0416 -0.9461 -2.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 1.5663 0.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9942 0.7795 0.5122 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2511 0.3943 -0.1227 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5427 -0.4955 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -0.6842 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7597 2.5914 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1100 1.5216 1.2337 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6636 0.8561 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 2.2929 1.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 2.5687 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 2.1687 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3320 0.5962 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 2.8029 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 0.1833 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8738 0.0217 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1176 -0.8533 0.3202 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0996 0.6417 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6775 -1.5261 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1950 -0.0314 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6764 -2.4957 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 -0.5195 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5885 0.4578 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1320 -1.2979 0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4747 -0.6410 -0.7786 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0052 -2.3954 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4390 -1.9160 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3823 -1.4758 1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3436 0.4728 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0986 -0.0123 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.4061 2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1239 -1.3655 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 -0.5588 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1428 -1.6895 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8588 3.6106 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6343 2.4129 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7894 1.8111 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 1.6226 2.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 2.7292 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 3.1186 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 3.5506 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 1.8605 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5359 2.1087 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0733 2.9661 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1310 1.1626 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 -0.2167 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3991 3.2207 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 2.6271 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7202 3.5874 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 -0.7809 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 -0.5967 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1176 0.8333 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9079 -0.2528 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 1.5798 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9508 -2.2884 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1375 -3.0140 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3772 -3.2852 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7800 -1.9889 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3411 0.0563 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8843 0.1812 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6908 -1.0285 -2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5441 1.3013 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0492 0.8283 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5060 -0.2806 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4755 -1.6913 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5658 -2.7616 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0362 -3.2561 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9312 -1.7291 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9940 -2.7152 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -2.4325 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 -0.6796 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0941 -1.1588 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 57 1 0 0 0 0
2 21 1 0 0 0 0
2 67 1 0 0 0 0
3 27 1 0 0 0 0
3 74 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 21 1 0 0 0 0
19 55 1 0 0 0 0
20 22 2 0 0 0 0
20 56 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 27 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
4.2 InChl
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25?,27-/m1/s1
4.3 InChlKey
FCKJYANJHNLEEP-SRLFHJKTSA-N
4.4 Canonical SMILES
CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
4.5 lsomeric SMILES
C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)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
