3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
8.0209 -0.1642 -0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7644 -0.3816 -0.0742 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2599 -0.3930 -0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4263 -0.4245 0.7947 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4220 0.9255 -0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5332 0.8829 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3346 0.8545 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8782 0.0470 0.5412 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5148 -1.7068 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0044 -1.5355 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 -1.5937 -0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7049 2.1854 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 2.1695 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5365 2.0502 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 1.4604 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 0.9974 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9759 -0.8462 1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8535 -0.4486 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0393 -1.5338 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1803 -0.8580 2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6506 -0.2268 -0.9290 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3606 -0.2210 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8568 -2.2568 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6345 0.0381 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0276 0.6511 -0.9364 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2082 -0.3087 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1241 2.0029 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5660 0.3164 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0947 -1.6821 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2652 -0.3509 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3050 0.9137 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 0.1379 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 -2.1105 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7764 -2.4721 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3416 -1.3092 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4111 -2.5117 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3506 -1.6395 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 -2.5343 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1695 3.0769 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 2.2860 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1310 2.2880 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 3.0465 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1535 2.6282 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6145 2.7025 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0600 1.4422 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7027 2.0804 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3488 1.9002 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1461 1.1057 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 -0.9287 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 -1.4314 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8695 -0.2788 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2129 0.2930 1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6405 -1.8259 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8888 -0.9542 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5752 -0.1342 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2663 -1.6737 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5260 -2.3762 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6105 -0.2047 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1230 -0.8993 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4545 0.7040 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8070 -2.7918 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1264 -2.8592 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6321 -2.2557 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9012 0.7452 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5084 -0.8804 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3864 0.6658 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0616 0.8590 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2187 -0.4830 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2109 2.5934 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3081 1.8803 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9465 2.5997 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7562 1.2140 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3822 -0.3838 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6181 0.5889 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9839 -2.2898 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9904 -1.5838 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2358 -2.2430 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 66 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 21 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 58 1 0 0 0 0
22 24 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24,26,29H,7-17H2,1-6H3/t19-,20+,21-,22-,24+,26-,27-,28+/m0/s1
4.3 InChlKey
AWYDNKRGSOPYQB-ZHYOCZQLSA-N
4.4 Canonical SMILES
CC(C)C(C)CCC(C)C1CCC2=C3CCC4CC(CCC4(C3CCC12C)C)O
4.5 lsomeric SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CCC2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)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
