3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
3.8444 0.1724 0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1722 2.3696 0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1803 -2.5196 0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 0.1428 -1.4674 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1102 1.2992 -0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7336 -0.0728 -0.8214 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1283 -0.6366 -0.5102 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6556 -0.4543 0.9306 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3866 1.2840 -0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7722 0.1046 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 0.9969 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 1.4246 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2489 0.0415 -2.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1746 -0.7898 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -0.8872 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -1.4406 1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 -0.2987 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 -0.0982 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5420 -0.0500 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 -2.2623 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -1.3105 3.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9420 2.4031 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -0.5740 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 -2.7971 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9703 -1.9587 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2494 3.7439 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2677 4.8431 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0949 -2.6754 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1789 -1.7019 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 2.1353 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2323 -0.6913 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3295 1.0567 -2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7854 1.1715 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 1.6899 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8957 2.4664 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 0.8631 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5245 0.8583 -3.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4586 -0.9103 -3.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6334 -0.4969 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3164 -1.8736 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8824 -1.2813 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1041 -2.4721 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3991 -1.3527 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8811 0.2896 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9941 -0.4951 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0596 0.9735 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 -2.9161 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3637 -0.3305 3.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5854 -1.5728 3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 -2.0237 3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 -3.8724 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 3.8892 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 3.7905 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5944 -0.4132 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7694 5.8178 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9860 4.8613 -0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 4.7306 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 -1.7094 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 -3.3652 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0242 -3.0952 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 54 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 28 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1R,9R,12R,19R)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one
4.2 InChl
InChI=1S/C23H32N2O3/c1-4-18(26)25-17-9-11-22(5-2)10-6-13-24-14-12-23(17,21(22)24)15-7-8-16(28-3)20(27)19(15)25/h7-8,17,21,27H,4-6,9-14H2,1-3H3/t17-,21-,22-,23-/m1/s1
4.3 InChlKey
NYXFTFFBMCPHRW-ULLYJBBUSA-N
4.4 Canonical SMILES
CCC(=O)N1[C@@H]2CC[C@]3(CCCN4[C@H]3[C@]2(CC4)C5=C1C(=C(C=C5)OC)O)CC
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
