3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-1.8277 -3.0741 -0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0310 0.1570 -1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5285 0.5687 0.5972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1919 -0.7534 0.2454 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6918 -0.7182 0.5695 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9778 0.1784 0.2219 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3586 0.4695 -0.1849 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0763 1.6777 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6923 -1.8104 0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8983 0.5763 0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5876 1.8071 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1225 -1.2537 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0804 1.1137 0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4273 0.9602 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4018 -1.9989 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5585 -0.8031 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5520 1.5514 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1383 1.1054 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8751 -1.9575 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4654 0.4322 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0684 -0.8379 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0792 1.5317 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1394 2.3545 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 0.1206 -1.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8892 -0.1358 -0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2827 -0.8092 -0.6208 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4114 0.0830 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5930 -1.3180 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5764 1.4295 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7597 -0.6466 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1064 -0.9253 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 -0.6331 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0336 0.0918 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 0.2198 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 1.4734 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3722 2.6498 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -2.7854 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 -1.9482 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 2.2319 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 2.5433 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5837 -1.2775 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 -1.9002 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9041 1.4497 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9664 0.2682 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 0.9875 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 1.9619 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2076 1.3030 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2277 2.5810 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7904 2.1369 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6290 0.4945 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2007 1.1100 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3768 -2.9136 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1882 1.1843 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5007 -0.3579 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4377 -1.8486 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4929 -0.5889 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4769 1.9450 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4543 2.1925 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 2.8825 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3677 3.0761 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0255 2.1135 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3332 -0.2246 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1671 -0.8699 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8945 0.6665 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2027 -1.6955 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3547 -0.7484 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1617 0.2911 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5065 -1.9193 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7058 -0.4941 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7829 -1.9602 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8606 1.3011 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6593 2.0238 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3615 2.0220 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1778 -0.7830 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6606 -1.6298 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4890 -0.0723 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 24 1 0 0 0 0
2 66 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 31 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 25 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 65 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
4.2 InChl
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-24,26,29H,7-15H2,1-6H3/t18-,19-,21+,22-,23+,24+,26+,27+,28-/m1/s1
4.3 InChlKey
LTLKHSBYMNKWPF-KANLMKGOSA-N
4.4 Canonical SMILES
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)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
