3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 74 0 1 0 0 0 0 0999 V2000
-1.3685 -2.6411 1.6789 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 0.9632 -0.6390 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -2.5147 0.5004 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4604 1.9315 -0.2864 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7116 -0.9407 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0571 0.4067 -0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8351 1.0998 -1.4573 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 -2.0038 0.7659 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7468 -1.9921 0.5671 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1727 -0.9961 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 -1.7487 -0.5488 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7446 0.4295 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3431 -0.6070 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6567 0.5240 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6337 -0.4513 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2641 1.7866 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1044 -2.7714 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -1.7940 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2291 0.8076 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5438 1.9266 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4079 -1.6334 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 3.0244 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1500 -0.8088 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 0.2832 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5377 1.1078 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5045 1.1120 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0576 1.2358 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0252 1.2389 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4736 1.5141 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8116 0.9424 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2792 -0.2247 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6206 1.5611 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5237 -0.7304 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2561 -0.0369 -0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0681 -2.9965 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0219 -2.5838 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2458 -1.0124 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6819 -1.2906 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2672 -0.7564 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8364 1.0258 2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4391 0.8499 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 -2.7923 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 -2.5312 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 -3.7860 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0459 -3.5582 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 2.9092 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5188 -2.3877 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4228 -1.3831 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9078 -2.0768 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1877 -0.3787 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4413 3.0074 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4160 3.1211 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 3.9307 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4288 -0.5903 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5956 -1.7723 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1063 1.2370 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 -0.0018 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2604 0.5539 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0876 2.1073 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0585 2.1143 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2194 0.5749 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4111 1.8109 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5476 0.2550 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5138 0.2580 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3555 1.8164 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4838 2.6047 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 1.2943 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6815 -0.7489 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3099 2.4738 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9080 -1.6390 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2327 -0.3899 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 45 1 0 0 0 0
2 19 1 0 0 0 0
2 29 1 0 0 0 0
3 18 2 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
5 50 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 32 1 0 0 0 0
7 34 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 20 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
33 34 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(1R,2R)-1-hydroxy-5,8-dimethyl-7-(pyridin-3-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
4.2 InChl
InChI=1S/C27H37N3O4/c1-18-15-24(34-17-21-5-4-8-28-16-21)20(3)25-22(18)6-7-23(26(25)31)19(2)27(32)29-9-10-30-11-13-33-14-12-30/h4-5,8,15-16,19,23,26,31H,6-7,9-14,17H2,1-3H3,(H,29,32)/t19-,23+,26+/m0/s1
4.3 InChlKey
IJJYMOXDLBPIEH-RQADYFSKSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1CC[C@@H]([C@H]2O)[C@H](C)C(=O)NCCN3CCOCC3)C)OCC4=CN=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
