3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-0.0348 0.8381 -1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3394 -2.7060 0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7221 2.5808 1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6296 -1.3365 1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6970 -1.9664 -1.8750 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2674 1.5430 -1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6422 -0.9185 0.4925 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2222 -0.5572 -0.7466 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0678 -0.7299 -0.0966 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1593 -0.3079 0.9312 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6222 0.2709 0.9125 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3216 0.0396 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6955 -0.7331 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4600 -1.3440 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9611 -1.3179 -1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1182 0.6018 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 -0.7749 0.2289 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2215 -1.3208 0.7029 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4468 -2.3853 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6828 1.6426 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -1.2278 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9722 -0.2218 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 0.4552 2.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 -1.3574 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0940 2.1509 -0.1479 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5840 -0.6641 0.3482 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9333 1.0784 -0.8388 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9115 -1.2815 2.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 0.8397 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0561 1.4792 0.3612 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5590 1.1965 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0452 2.9887 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5460 1.6488 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9322 1.7972 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2162 0.3496 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1897 -1.2322 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0004 0.9017 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4498 -0.4517 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 -0.9030 -2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1151 -2.3845 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 -2.3244 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5038 -0.6727 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 0.7998 2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0901 1.5813 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -1.6422 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 -2.5330 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -2.7282 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 -3.1121 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 1.5692 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1610 2.4026 0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 -1.5406 -2.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5085 -0.0629 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5837 -0.9584 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 -0.4434 2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1537 0.6407 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 1.2979 2.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 3.0348 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5382 1.0287 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7661 -0.8478 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5173 0.8885 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8339 -1.5271 2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6513 -0.2860 2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2436 -2.0476 2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0720 -3.0883 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4909 0.9876 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9054 1.4066 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7886 1.0419 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1690 3.2803 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4737 -1.1265 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7588 0.8485 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6834 0.1131 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3626 3.5270 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0420 3.4294 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7110 3.1748 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5740 1.1630 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9071 1.3885 -3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3928 2.7320 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6585 1.5309 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3089 1.4130 -2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8953 2.8881 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 58 1 0 0 0 0
2 18 1 0 0 0 0
2 64 1 0 0 0 0
3 25 1 0 0 0 0
3 68 1 0 0 0 0
4 26 1 0 0 0 0
4 69 1 0 0 0 0
5 24 2 0 0 0 0
6 27 1 0 0 0 0
6 70 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 21 2 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 24 1 0 0 0 0
17 45 1 0 0 0 0
18 26 1 0 0 0 0
18 28 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
26 29 1 0 0 0 0
26 59 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
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,9S,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5,6-dimethylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17+,19-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1
4.3 InChlKey
KQBCIGPPRFLKLS-SUCKBGBXSA-N
4.4 Canonical SMILES
C[C@@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)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
