3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
0.1341 -2.1992 -1.6798 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9591 -2.6649 0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0781 2.1777 -0.7809 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7531 1.8779 -1.9345 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4162 0.1384 0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 -1.2497 -1.2127 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0968 1.2130 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4301 -1.0964 -0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2998 0.0675 1.3616 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6292 -0.5794 -0.0249 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1649 -0.8862 -0.1479 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3180 -1.7758 -0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1960 0.4599 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1308 1.3612 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8118 -1.4039 -0.1807 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9934 0.4070 0.0923 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1270 -0.7174 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6289 1.1303 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5998 -0.8842 2.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7224 -2.6258 -0.3548 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5641 -1.4987 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -3.6855 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 -2.2017 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3467 1.0621 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7688 0.6445 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8516 -0.6925 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7954 1.5570 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1493 -0.6815 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0312 0.5085 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4732 1.7386 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7660 0.3841 0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3392 -0.1109 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6499 2.8445 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9427 1.4900 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3847 2.7202 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2190 3.1711 -2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 0.1767 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4408 -1.6254 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 -2.6059 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4433 0.9071 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 1.2344 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8234 2.0946 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 1.8237 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 -0.6808 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 1.0952 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 -0.3280 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 -1.3968 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0037 0.5690 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 2.1006 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6588 -1.1426 2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3138 -0.4176 3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 -1.8298 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 -3.0624 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1780 -0.9045 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6509 -1.5640 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1998 -2.5257 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7212 -0.7226 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 -1.4485 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3779 -4.0957 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0607 -4.5406 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 -3.3583 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8392 -0.9565 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0176 -0.4225 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5853 -1.4701 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6082 2.6254 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4388 -1.4918 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2056 -0.5679 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3760 -0.4156 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2465 3.8303 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5143 1.3931 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5228 3.5806 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6774 3.0989 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0114 3.9137 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4901 3.4774 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 58 1 0 0 0 0
2 23 2 0 0 0 0
3 24 2 0 0 0 0
4 30 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
5 57 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
6 62 1 0 0 0 0
7 27 2 0 0 0 0
7 32 1 0 0 0 0
8 28 1 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
24 25 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 33 2 0 0 0 0
31 34 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
33 35 1 0 0 0 0
33 69 1 0 0 0 0
34 35 2 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,2S,4aS,7S,8S,8aS)-8-hydroxy-7-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C28H38N4O4/c1-17(26(34)31-15-19-7-5-6-8-23(19)36-4)21-9-11-28(3)12-10-22(18(2)24(28)25(21)33)32-27(35)20-13-29-16-30-14-20/h5-8,13-14,16-18,21-22,24-25,33H,9-12,15H2,1-4H3,(H,31,34)(H,32,35)/t17-,18+,21-,22-,24+,25-,28-/m0/s1
4.3 InChlKey
HKVVWSKMYGLDFI-FNHYINLWSA-N
4.4 Canonical SMILES
C[C@@H]1[C@H](CC[C@]2([C@H]1[C@H]([C@@H](CC2)[C@H](C)C(=O)NCC3=CC=CC=C3OC)O)C)NC(=O)C4=CN=CN=C4
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
