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
-0.7492 -2.7961 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4796 -2.0868 1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2552 -0.0775 1.9429 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9215 0.1169 0.0564 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 -0.4853 -0.5100 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6284 0.5005 -1.6993 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 0.7793 0.9895 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1799 -0.6561 0.5608 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5775 -0.6705 -0.1485 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9276 -1.3934 -0.2482 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5584 0.7194 1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3714 -0.9869 0.1372 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8610 1.3934 1.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 0.0112 0.7401 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4271 -0.5184 1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 1.4015 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 1.7150 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4107 -2.0826 -0.1133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0374 -2.0910 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3517 -2.5340 -1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7980 -1.5724 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1302 0.0624 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4678 0.1693 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3904 1.2700 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9800 0.7215 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3446 0.2128 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5985 2.4880 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1871 1.9403 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1337 3.0260 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5147 0.7273 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3153 -0.1581 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6189 0.8500 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4733 0.0042 -2.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -1.2270 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5003 -0.1150 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 -1.2201 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1612 1.6169 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 0.7507 2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 -0.1178 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9393 0.8232 2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5935 2.4184 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8021 -0.6154 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0902 -1.3288 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4433 -0.2698 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2445 2.1100 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 1.7851 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 1.8058 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 2.7274 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2813 1.3825 -0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2216 -2.9504 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0471 -2.7455 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0450 -2.0906 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3869 -2.5334 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8936 0.3462 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8852 -2.9708 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3425 -1.6886 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2287 -3.1437 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4710 -3.1473 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5551 -0.1085 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1787 -0.5903 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9413 0.8838 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4087 1.5907 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0331 1.0088 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9442 -0.0562 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5411 2.2195 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 3.2748 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 2.3457 -3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 1.6443 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1398 3.4353 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 3.8529 -1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5784 1.0327 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4441 -0.5913 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5553 1.2469 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5050 -0.2765 -3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 55 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
4 54 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
5 59 1 0 0 0 0
6 32 2 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 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 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 28 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 32 1 0 0 0 0
30 71 1 0 0 0 0
31 33 2 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
33 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-4-carboxamide
4.2 InChl
InChI=1S/C27H41N3O3/c1-17(25(32)29-20-7-5-4-6-8-20)21-9-13-27(3)14-10-22(18(2)23(27)24(21)31)30-26(33)19-11-15-28-16-12-19/h11-12,15-18,20-24,31H,4-10,13-14H2,1-3H3,(H,29,32)(H,30,33)/t17-,18+,21+,22-,23+,24-,27-/m0/s1
4.3 InChlKey
NKDAPVLWVMXFGL-XPLLTLKCSA-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)NC3CCCCC3)O)C)NC(=O)C4=CC=NC=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
