3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-2.8712 2.5850 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 -1.3145 1.2292 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.1597 1.4125 0.7209 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.2523 -0.0311 1.0318 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2673 -0.0161 0.8084 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7839 0.6515 -0.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7607 1.4547 1.1355 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3082 -0.8445 2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7645 1.7204 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 2.4150 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0347 -0.4094 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 -1.9008 2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 -0.5972 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 1.3695 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 -2.2322 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8822 -1.5639 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 0.2879 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 -1.7921 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6594 2.0363 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 0.0168 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 -2.0739 -1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4213 -1.1738 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6392 0.6397 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7045 1.8253 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2806 -1.3079 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0565 -0.2113 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.2419 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 2.4840 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8088 2.9158 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 3.2169 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 -0.0069 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0745 -0.8258 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2603 -2.1513 3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 -2.8193 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9899 2.1370 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 0.6802 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 -2.8610 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9650 -2.9276 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 -2.3135 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8923 -1.2228 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4928 -2.5297 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0499 2.8501 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9099 1.3470 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6136 2.5127 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2482 0.7090 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9288 2.8745 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3792 -3.0084 -2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 -1.4106 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 46 1 0 0 0 0
2 5 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 18 2 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R,12S,19S)-12-ethyl-8-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene
4.2 InChl
InChI=1S/C19H26N2O/c1-2-18-9-5-12-20-13-11-19(17(18)20)14-6-3-4-7-15(14)21(22)16(19)8-10-18/h3-4,6-7,16-17,22H,2,5,8-13H2,1H3/t16-,17+,18+,19-/m1/s1
4.3 InChlKey
MRNIRUANLLPDSS-YDZRNGNQSA-N
4.4 Canonical SMILES
CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=CC=CC=C45)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
