3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
8.1337 0.6812 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9213 0.2614 -0.2643 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.6577 0.5223 0.2639 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3795 -0.0149 -0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4541 -1.1979 0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9326 -1.0854 -0.0641 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7762 -0.4691 0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5083 0.2184 0.5671 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1496 1.2739 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -2.4291 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8093 -1.9740 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6609 1.4572 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 -2.2795 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 0.1289 -1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 0.3467 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1827 -2.1758 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7867 -0.7987 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1682 -0.2725 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6601 1.5873 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1711 -0.6696 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3573 0.5279 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0375 1.7002 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7927 0.5728 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6770 -0.0035 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8717 0.7745 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2182 0.3030 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7038 1.9852 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4142 1.0290 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 -1.1864 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0342 -1.0424 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7915 -0.3776 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 0.1240 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 1.2517 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3906 2.1482 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1659 -3.2804 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 -2.7426 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 -2.1685 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 -2.5408 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 1.7127 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 2.3308 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3205 -3.2267 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 -2.3067 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7229 -0.7608 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6585 0.3160 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9686 0.9727 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8349 1.2488 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1930 -2.4484 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8047 -2.9056 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 -1.3180 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1631 -0.2284 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1123 2.4918 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7678 -1.5501 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2462 1.5855 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3805 0.4760 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4529 2.6979 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7863 -1.0659 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6667 0.0736 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8839 0.6791 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7479 1.8415 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2198 0.4444 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3181 -0.7756 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7774 1.8855 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3051 2.6634 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5944 2.3884 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4291 0.8769 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3388 2.1058 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4428 1.0492 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6650 0.6854 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 27 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
2 46 1 0 0 0 0
3 28 1 0 0 0 0
3 67 1 0 0 0 0
3 68 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 2 0 0 0 0
19 51 1 0 0 0 0
20 23 2 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hexane-1,6-diamine
4.2 InChl
InChI=1S/C25H40N2O/c1-25-14-13-21-20-10-8-19(28-2)17-18(20)7-9-22(21)23(25)11-12-24(25)27-16-6-4-3-5-15-26/h8,10,17,21-24,27H,3-7,9,11-16,26H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
4.3 InChlKey
IVUWYMCIIBQTQB-VAFBSOEGSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2NCCCCCCN)CCC4=C3C=CC(=C4)OC
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN)CCC4=C3C=CC(=C4)OC
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
