3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 78 0 1 0 0 0 0 0999 V2000
-1.4170 -2.3841 1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5475 -1.6220 -1.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 1.1989 1.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9532 0.2833 1.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5046 -0.2841 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0991 -1.3483 0.7166 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6124 1.1279 -0.9146 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6423 0.5791 -0.8317 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3355 -0.5859 0.1564 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1515 -1.0710 0.0573 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3689 -1.7459 0.0517 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0770 1.1322 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 1.7320 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7927 -1.2923 -0.3549 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1296 0.1177 0.2442 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0430 0.1485 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 1.2956 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5237 0.1408 -2.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9050 -2.2110 0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4809 -2.1784 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6490 -3.6422 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2578 -1.7034 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5650 0.2980 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8876 -0.3147 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4326 -0.8347 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4405 0.6575 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1731 0.3383 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2765 1.4639 1.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5262 -0.6475 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0573 1.3799 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2898 2.8418 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6198 2.4723 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4644 3.3637 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7638 -0.5917 -1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2948 1.4358 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6480 0.4499 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4311 -0.1652 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 -1.5058 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0188 -2.4955 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 1.4691 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 2.0286 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1992 2.1520 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 2.5507 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8489 -1.2956 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0410 0.4727 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9392 0.2226 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0580 0.4882 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0708 1.0426 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4601 2.1483 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4658 -0.2543 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2427 -0.6336 -2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 0.9914 -2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9075 -2.2091 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 -1.8595 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5397 -2.4551 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -3.0943 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 -0.9806 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 -1.7338 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5106 -3.6972 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5109 -4.2747 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -4.0951 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7747 -1.4257 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8578 -1.3876 0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9748 -0.1588 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0453 -1.1260 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8636 -1.3134 -0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1410 1.0466 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8773 -1.4886 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7873 2.1506 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1643 3.5077 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7587 2.8285 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4779 4.4343 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0418 -1.3624 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9835 2.2468 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6122 0.4927 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 58 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
5 57 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 62 1 0 0 0 0
7 26 1 0 0 0 0
7 32 2 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
23 24 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 26 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 67 1 0 0 0 0
29 34 1 0 0 0 0
29 68 1 0 0 0 0
30 35 2 0 0 0 0
30 69 1 0 0 0 0
31 33 2 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
34 36 2 0 0 0 0
34 73 1 0 0 0 0
35 36 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(1S,2R,4aS,7S,8S,8aS)-1-hydroxy-4a,8-dimethyl-7-[(2-phenoxyacetyl)amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N-(pyridin-2-ylmethyl)propanamide
4.2 InChl
InChI=1S/C29H39N3O4/c1-19(28(35)31-17-21-9-7-8-16-30-21)23-12-14-29(3)15-13-24(20(2)26(29)27(23)34)32-25(33)18-36-22-10-5-4-6-11-22/h4-11,16,19-20,23-24,26-27,34H,12-15,17-18H2,1-3H3,(H,31,35)(H,32,33)/t19-,20+,23+,24-,26+,27-,29-/m0/s1
4.3 InChlKey
VMALNFUDFJHSTM-YXQGMHLXSA-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=N3)O)C)NC(=O)COC4=CC=CC=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
