3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-1.7070 1.1425 1.7309 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1744 -0.6032 0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9470 -0.2251 -1.0795 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 1.1249 -0.7038 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7332 0.9901 0.0370 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4516 -0.1817 -0.7698 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4402 -0.3334 -0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9281 0.2627 -0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8911 -0.4562 0.2413 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5374 2.2092 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6940 0.8066 -0.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0831 -1.2440 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 -1.5683 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8101 1.4953 0.3553 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6145 2.2202 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0346 2.1003 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 -0.8226 0.0210 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6088 -1.7058 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1742 0.7475 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5217 0.6940 -1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8427 -0.5842 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0912 -1.7805 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 -0.2713 0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8453 -0.5102 -0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8468 -2.0423 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0197 -1.0876 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4132 -0.5111 1.5189 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4054 -0.3323 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9726 0.2456 0.3042 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4995 0.2209 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5920 1.4231 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5344 0.9742 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3446 -0.6051 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5605 -0.2928 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7794 2.9416 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 2.7502 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6780 0.8385 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 -2.1898 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 -0.8750 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9178 -2.1672 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6071 -2.2289 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 2.1776 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1555 3.1251 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 2.3735 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 2.9652 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0246 2.1519 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 -1.1395 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5248 -1.6959 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 -2.6273 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7042 1.6274 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 0.8003 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7936 1.3269 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7188 -0.1060 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 1.3517 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2442 0.2019 2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 -1.5421 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8367 -0.5318 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2105 -1.9818 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5496 -2.6411 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 0.7493 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9086 -0.4331 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0633 -1.8865 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 -2.5919 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 -2.7767 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6092 1.9659 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4679 -1.1249 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1317 -2.1274 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -0.9227 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0794 -1.3294 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3739 0.1773 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6938 -1.3878 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8358 0.1863 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5805 -1.3972 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6622 1.2972 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8817 -0.8012 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8965 0.8085 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8942 0.6467 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 65 1 0 0 0 0
2 24 1 0 0 0 0
2 73 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
3 68 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 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 8 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 34 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 26 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 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 66 1 0 0 0 0
26 67 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 29 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 30 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,8S,9S,10S,13R,14S,16S,17S)-10,17-dimethyl-17-[(1S)-1-[(2S,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,13,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
4.2 InChl
InChI=1S/C27H47NO2/c1-16-5-10-24(28-15-16)17(2)27(4)23-9-8-22-20(21(23)14-25(27)30)7-6-18-13-19(29)11-12-26(18,22)3/h16-25,28-30H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
4.3 InChlKey
NBFSHKSPHUQQJZ-DFSULNEASA-N
4.4 Canonical SMILES
C[C@H]1CC[C@H](NC1)[C@@H](C)[C@@]2([C@@H]3CC[C@H]4[C@H]([C@@H]3C[C@@H]2O)CC[C@@H]5[C@@]4(CC[C@@H](C5)O)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
