3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-5.0217 -0.2940 1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0592 2.5968 -1.8398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 0.3553 0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9798 -0.0561 -0.5795 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9397 1.0632 2.3003 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8142 -0.4004 2.2030 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 3.0620 0.1490 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7836 2.5546 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4741 2.0344 -0.5982 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5517 3.4932 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7332 1.3620 1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 1.6497 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8067 1.5408 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7016 2.5159 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6457 0.6457 -0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0715 -1.6439 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9089 0.6721 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9320 -2.4704 1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6530 -2.2023 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 -0.6615 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7190 2.6250 -1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9371 -3.9464 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6582 -3.6781 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 -4.5039 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7157 -1.8232 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9073 0.7838 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8137 1.7618 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3411 -1.5657 -2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8228 1.3645 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 -2.1537 -2.8626 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1402 0.8373 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7836 -3.6715 -2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6769 -1.5073 -1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8303 -0.2317 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7495 1.4382 1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2759 -0.9356 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0599 -0.6429 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5644 0.0321 1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7185 3.9637 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3199 3.3750 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 2.3216 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0804 1.1572 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2687 3.6935 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9267 4.4413 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1910 1.2078 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 0.4593 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3423 2.5524 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4959 1.2156 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9551 1.0605 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5137 -1.7372 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9568 -2.0804 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5611 -2.3526 2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1303 -2.0669 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0757 -1.6343 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0478 -0.4953 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4184 -0.9989 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 3.3871 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4528 -4.0720 0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5027 -4.5192 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 -4.0635 0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0378 -3.7876 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0558 -4.5138 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5580 -5.5433 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 3.3789 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 -2.7136 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 -2.0692 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5857 1.8645 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 -1.9894 -3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 -0.4925 -2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5098 2.2345 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 1.6912 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0940 -1.9172 -3.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5644 0.1680 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 -3.9831 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 -4.0650 -2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 -4.1481 -3.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2825 2.2744 2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6031 -1.4711 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0777 -1.3696 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1761 0.0916 3.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 64 1 0 0 0 0
3 15 1 0 0 0 0
3 29 1 0 0 0 0
4 26 1 0 0 0 0
4 73 1 0 0 0 0
5 35 1 0 0 0 0
5 38 2 0 0 0 0
6 38 1 0 0 0 0
6 79 1 0 0 0 0
6 80 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 39 1 0 0 0 0
8 11 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 12 1 0 0 0 0
9 42 1 0 0 0 0
10 14 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 15 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 50 1 0 0 0 0
17 26 2 0 0 0 0
18 22 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 23 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 25 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 27 2 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 27 1 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 31 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 72 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 36 3 0 0 0 0
34 36 1 0 0 0 0
34 37 2 0 0 0 0
35 77 1 0 0 0 0
37 38 1 0 0 0 0
37 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-[(1S)-2-[(4S,8S)-13-amino-8-methyl-3-oxa-14-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yn-4-yl]-1-hydroxyethyl]-1-cyclohexyloxy-5,6,7,8-tetrahydronaphthalen-2-ol
4.2 InChl
InChI=1S/C32H42N2O4/c1-21-6-5-9-27(37-20-25-19-34-31(33)17-22(25)11-10-21)18-30(36)24-12-14-28-23(16-24)13-15-29(35)32(28)38-26-7-3-2-4-8-26/h13,15,17,19,21,24,26-27,30,35-36H,2-9,12,14,16,18,20H2,1H3,(H2,33,34)/t21-,24+,27-,30-/m0/s1
4.3 InChlKey
KNFIPWVGKFAFPD-VWBUHFTISA-N
4.4 Canonical SMILES
C[C@H]1CCC[C@H](OCC2=CN=C(C=C2C#C1)N)C[C@@H]([C@@H]3CCC4=C(C3)C=CC(=C4OC5CCCCC5)O)O
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
