3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-3.7579 2.6074 -1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1238 0.0701 0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4346 -0.6890 -0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3230 0.4553 0.5794 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7147 0.7058 -0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5599 -0.6003 0.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7682 -0.6244 0.6567 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0262 -0.4366 -0.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3705 -1.9793 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6896 1.5966 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 -1.8386 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0472 0.8919 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4231 1.8690 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6661 -0.4545 -1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6560 0.8379 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8303 2.1046 0.1536 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9413 -1.3971 0.0714 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8548 -1.6945 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0505 -0.3377 -1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3586 -1.4785 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8891 0.8543 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8097 -0.3267 0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8359 -2.8861 0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2473 -0.8442 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 -0.3199 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5086 0.2387 0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6800 1.7563 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6597 -0.6403 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6069 2.6490 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7497 2.0256 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5248 -2.1151 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 0.1694 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 0.9766 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6551 -0.7852 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 -0.9859 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 -2.2431 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 -2.8233 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4980 2.2986 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 2.1653 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 -1.7998 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3511 -2.7546 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7180 1.2592 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4898 1.1375 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8319 2.7839 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 1.6652 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -0.2512 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 -1.3418 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3363 0.3879 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3087 2.8858 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 -1.3120 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6292 -1.9648 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5763 -2.5614 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -1.3022 -2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 0.3803 -2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 -0.0258 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6413 -1.2923 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8935 -2.3923 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2689 1.7758 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8631 -0.6625 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6338 -3.0524 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7721 -3.4051 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0571 -3.3802 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4064 -0.8791 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2277 3.4222 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0412 -0.3006 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6996 -0.7099 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5203 0.1397 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6431 2.0634 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7343 -0.5664 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6075 -0.2676 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5038 2.4367 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8760 3.7056 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6330 2.5087 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8265 1.7444 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9069 3.0952 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5863 1.5033 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3963 -2.2521 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6815 -2.5850 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4297 -2.6535 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 64 1 0 0 0 0
2 22 1 0 0 0 0
2 66 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 35 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 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
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 49 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 22 1 0 0 0 0
21 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 25 2 0 0 0 0
24 63 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
28 31 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
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
4.2 InChl
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-25,27,30-31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,21+,22+,23-,24+,25+,27-,28-,29-/m1/s1
4.3 InChlKey
YLQCVNVIULEHRQ-YIWILWCSSA-N
4.4 Canonical SMILES
CCC(C=CC(C)C1CCC2C1(CCC3C2CC(C4=CC(CCC34C)O)O)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C[C@H](CC[C@]34C)O)O)C)C(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
