3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 85 0 1 0 0 0 0 0999 V2000
-6.6881 0.1967 0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8591 1.6683 -0.8708 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0893 -1.3175 0.9017 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2050 -2.0872 -0.0893 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3183 -1.9683 0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6992 -0.5633 0.7365 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2272 -0.2029 0.5804 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5104 -1.7944 0.4652 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7232 -0.5046 -0.8586 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7689 0.1891 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 0.4926 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7898 -3.4947 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0188 -2.3063 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2991 -3.2835 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 -1.9691 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5102 1.2955 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 -1.7633 2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1950 -0.1137 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1578 -1.0377 -0.6977 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9957 -1.0540 1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9740 1.6951 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 1.3511 -0.7263 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7768 0.2769 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1832 -1.9381 -1.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0708 1.2881 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7520 2.5686 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8563 1.0604 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0002 3.3548 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2240 1.5942 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6293 3.7871 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7788 4.5802 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4043 -1.6650 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 -2.7226 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5528 -0.6128 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 -1.7566 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1281 0.1082 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3703 0.6783 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 0.7130 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0800 1.4889 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3135 0.5616 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5772 -4.0012 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 -4.1178 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8884 -3.3728 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5331 -1.7642 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -3.9079 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8229 -3.6997 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0642 -2.6439 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8635 -2.1517 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 1.9300 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 1.5435 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 -2.8254 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5925 -1.2045 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9011 -1.5990 2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4535 -0.2704 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8439 -0.7956 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 -0.7857 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 -0.9609 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 -0.7401 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7612 -2.1199 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0736 2.7760 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 1.2262 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9270 1.9871 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7341 0.0281 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 0.7375 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7203 -2.6016 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8958 -1.3425 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7817 -2.5178 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1151 2.3803 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7274 0.8386 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 1.5402 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7437 2.3002 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9306 3.2238 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8493 2.7157 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3260 2.6076 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9881 0.9529 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3725 1.6105 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9872 2.9303 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1046 4.3958 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7250 4.3854 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9522 5.2852 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2338 5.1058 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7529 4.2843 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 2 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
2 68 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 12 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 7 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 35 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 21 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 22 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 22 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
23 25 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 26 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 28 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3S,5S,8R,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
4.2 InChl
InChI=1S/C29H51NO/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(30-21(4)31)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-20,22-27H,7-18H2,1-6H3,(H,30,31)/t20-,22+,23+,24+,25+,26+,27-,28+,29-/m1/s1
4.3 InChlKey
KSPIGVXMBWTYCY-MFMXPMKQSA-N
4.4 Canonical SMILES
C[C@H](CCCC(C)C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=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
