3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
1.9070 -2.4154 -0.2953 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 0.2994 -1.6346 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 0.5919 3.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1813 2.2130 -0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1928 1.9640 -2.6103 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 0.7783 0.8069 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.2449 -1.2148 -0.9803 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5648 0.4790 0.6272 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5316 1.7706 1.3930 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2814 2.6509 1.5735 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1587 0.2811 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 2.1919 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2991 2.0976 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 4.1420 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 -0.1328 0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6376 3.5824 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3848 4.4436 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0201 0.5495 2.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2146 -0.3156 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 0.8596 1.8816 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1836 0.0656 0.7602 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7408 -1.5493 -2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 -1.4470 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8766 -2.5704 -2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2622 -0.2774 -2.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6029 -2.1511 -3.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9470 1.5326 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 1.8146 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6369 -4.0849 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1143 1.7511 -1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0635 2.1483 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9474 -4.3054 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1162 -5.1665 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4826 2.0214 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4159 1.3943 -2.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4319 2.4185 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 -5.6076 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9057 -6.4688 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1415 2.3549 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2163 -6.6893 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2158 1.9895 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 2.5451 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 -0.3280 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9415 0.0783 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4139 2.3786 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2636 2.8288 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7173 1.8259 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2257 1.5127 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2102 4.4741 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6880 4.7376 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6172 -1.1378 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3385 3.8514 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1445 3.7845 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6668 5.5027 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 4.2766 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1073 -0.4914 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4180 1.1159 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6021 1.9331 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6184 -1.7349 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6832 0.2899 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 0.8202 3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5840 -1.6746 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 -1.7447 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -0.0114 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2826 -2.8454 -3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6991 -2.1705 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5296 -3.4877 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7218 -0.5143 -3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0265 0.2119 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4778 0.4594 -3.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9752 -2.5062 -4.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 -3.0063 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8034 -1.4352 -3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 2.2069 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 -3.5268 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 -5.0142 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 2.2567 -3.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1106 1.0736 -3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 0.5555 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9445 2.6795 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2000 -5.7809 2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2788 -7.3113 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2071 2.5682 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0524 -7.7033 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1227 2.1809 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 29 1 0 0 0 0
2 19 2 0 0 0 0
3 20 1 0 0 0 0
3 61 1 0 0 0 0
4 27 2 0 0 0 0
5 34 1 0 0 0 0
5 85 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
7 59 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
8 64 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 42 1 0 0 0 0
11 15 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 16 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 17 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 19 1 0 0 0 0
15 51 1 0 0 0 0
16 17 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 20 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
20 21 1 0 0 0 0
20 58 1 0 0 0 0
21 23 1 0 0 0 0
21 60 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 62 1 0 0 0 0
23 63 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 68 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
26 73 1 0 0 0 0
27 28 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
31 36 2 0 0 0 0
31 74 1 0 0 0 0
32 37 1 0 0 0 0
32 75 1 0 0 0 0
33 38 2 0 0 0 0
33 76 1 0 0 0 0
34 39 2 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 39 1 0 0 0 0
36 80 1 0 0 0 0
37 40 2 0 0 0 0
37 81 1 0 0 0 0
38 40 1 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
40 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
4.2 InChl
InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
4.3 InChlKey
QAGYKUNXZHXKMR-HKWSIXNMSA-N
4.4 Canonical SMILES
CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O
4.5 lsomeric SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
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
