3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
6.7603 1.5410 -1.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4077 1.5952 0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5799 -0.7477 0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4812 1.2737 -1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 -1.0488 -0.4623 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0884 -0.2817 -0.4973 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0116 -0.1917 0.5831 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6701 1.2063 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2401 1.2416 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 -2.4912 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 -0.6053 -1.6533 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3950 -0.7278 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 -1.0592 -1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5352 -3.0797 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3867 -2.1696 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3482 0.1885 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3324 -2.1078 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5308 -0.0334 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1643 -0.0263 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8367 -0.5862 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4403 0.8054 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 0.1089 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3346 0.6663 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3269 -0.5149 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0026 1.4998 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2901 -0.2723 -0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9892 1.8125 -0.7640 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3729 1.2202 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9266 -0.7345 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5673 1.0616 2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2462 2.4571 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -0.4995 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 -0.2781 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 1.7813 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6789 1.6660 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 1.9622 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 1.5491 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -2.5112 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 -3.1801 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 -0.3461 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 -1.7585 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 -1.3601 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 -0.0747 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0798 -3.2799 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 -4.0511 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -2.1852 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3596 -2.6494 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9656 -0.0748 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1328 1.2587 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5394 -2.6784 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5301 -2.5100 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2269 -2.3054 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4318 0.9677 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4451 -1.0794 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5706 0.2568 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 -1.6077 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7538 -0.1006 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2503 -1.5952 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9633 -0.8437 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0973 2.8937 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8524 1.7593 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0263 1.3486 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1612 -1.4895 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4406 -1.0169 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6743 -0.7747 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0755 2.0332 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7990 0.3274 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2461 1.1630 3.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0347 2.4934 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 3.4839 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5891 2.2737 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1786 -0.5851 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6202 1.6921 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 23 1 0 0 0 0
2 69 1 0 0 0 0
3 26 1 0 0 0 0
3 72 1 0 0 0 0
4 27 1 0 0 0 0
4 73 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 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 9 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 14 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 48 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 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 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
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 29 1 0 0 0 0
23 30 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 31 2 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 63 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
30 68 1 0 0 0 0
31 70 1 0 0 0 0
31 71 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-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
4.2 InChl
InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,27-/m1/s1
4.3 InChlKey
BWFQMABKLLTETH-YGQRWWDYSA-N
4.4 Canonical SMILES
C[C@H](CCC(=O)C(C)(C)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
4.5 lsomeric SMILES
-
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
