3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
4.4894 0.0212 -1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3757 2.2999 0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2371 2.6552 -1.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4884 -1.7421 0.4596 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.8351 1.1088 -0.4550 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 -0.2770 0.6186 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6081 0.4232 -0.4622 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2998 -0.9655 -1.7379 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9936 0.1691 0.4385 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0996 -0.0108 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9071 -2.1774 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 -0.2282 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8726 0.1365 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 -2.4388 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 -0.4486 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 -1.0373 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9645 -2.3963 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7881 1.9218 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 -0.7309 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0937 0.6176 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 -0.0185 2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 -1.4830 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3352 1.2618 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4907 3.6971 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3673 -0.8558 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4724 0.4980 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1648 -0.0052 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6711 -1.2792 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 1.2603 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3897 0.8285 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3029 -0.5342 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1374 -2.7483 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -2.8465 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 -2.0718 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 -3.4929 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 -1.5425 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9685 -0.1200 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6843 -3.0155 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 -2.8800 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6479 2.0657 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 1.0702 2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3818 -0.3427 3.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 -0.4671 3.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0560 -2.5410 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4161 2.3155 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1286 3.8653 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 4.2779 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5377 4.0097 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2644 -1.4335 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4522 0.9675 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 18 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,15R,17R,18S)-17-ethyl-16-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
4.2 InChl
InChI=1S/C21H24N2O3/c1-3-13-17(24)12-10-21(20(25)26-2)18-15(8-9-23(11-12)19(13)21)14-6-4-5-7-16(14)22-18/h4-7,12-13,19,22H,3,8-11H2,1-2H3/t12-,13+,19+,21-/m1/s1
4.3 InChlKey
ICOVUWHEDOYOGU-YDBSYXHISA-N
4.4 Canonical SMILES
CC[C@@H]1[C@H]2[C@]3(C[C@@H](C1=O)CN2CCC4=C3NC5=CC=CC=C45)C(=O)OC
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
