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
1.9063 -2.4155 -0.2954 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6022 0.2996 -1.6347 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1306 0.5919 3.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1820 2.2129 -0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1941 1.9622 -2.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7689 0.7788 0.8067 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.2451 -1.2143 -0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 0.4786 0.6271 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5311 1.7718 1.3927 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2806 2.6519 1.5732 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1584 0.2823 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 2.1925 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2985 2.0988 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6074 4.1430 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 -0.1321 0.6945 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6366 3.5836 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 4.4446 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 0.5500 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2146 -0.3151 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4750 0.8598 1.8814 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1836 0.0656 0.7601 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7409 -1.5493 -2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0960 -1.4470 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 -2.1517 -3.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2622 -0.2777 -2.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 -2.5702 -2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 1.5322 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4053 1.8136 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 -4.0848 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1150 1.7503 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0639 2.1470 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 -4.3050 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 -5.1667 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 2.0202 -1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4170 1.3930 -2.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4321 2.4169 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 -5.6072 1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 -6.4690 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1420 2.3534 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 -6.6890 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 1.9910 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 2.5461 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0383 -0.3266 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 0.0796 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 2.8293 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4133 2.3791 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2253 1.5141 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7169 1.8267 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2090 4.4754 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 4.7383 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6173 -1.1372 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3375 3.8529 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1435 3.7855 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 5.5037 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7455 4.2774 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 -0.4908 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 1.1166 2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6026 1.9333 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6186 -1.7341 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6833 0.2900 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0694 0.8200 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5836 -1.6746 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0450 -1.7443 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 -0.0119 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8034 -1.4359 -3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1482 -3.0066 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 -2.5071 -4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4778 0.4589 -3.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0265 0.2119 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7217 -0.5150 -3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 -3.4874 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6994 -2.1700 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2828 -2.8456 -3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5240 2.2055 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5416 -3.5263 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6538 -5.0147 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7282 0.5542 -2.5590 H 1 0 0 0 0 0 0 0 0 0 0 0
5.1119 1.0723 -3.4898 H 1 0 0 0 0 0 0 0 0 0 0 0
3.8592 2.2552 -3.0864 H 1 0 0 0 0 0 0 0 0 0 0 0
6.9448 2.6774 1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1980 -5.7803 2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2754 -7.3116 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2077 2.5662 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0490 -7.7029 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1240 2.1789 -2.4245 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
M ISO 3 77 2 78 2 79 2
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-(trideuteriomethyl)benzoyl]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/i1D3
4.3 InChlKey
QAGYKUNXZHXKMR-VWGNXJLPSA-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
[2H]C([2H])([2H])C1=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
