3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-1.4273 -2.8460 0.3809 O 0 5 0 0 0 0 0 0 0 0 0 0
2.4273 1.6202 1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6833 2.5476 -1.9993 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7407 3.0115 1.7594 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 -1.5825 0.7214 N 0 3 2 0 0 0 0 0 0 0 0 0
1.7478 0.5507 -1.7712 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1022 -0.1417 0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2297 -0.5533 -0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0453 0.7633 -0.4504 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2943 1.3405 0.0678 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1453 1.8963 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 -0.2757 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 -1.2558 2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 -1.0113 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3671 -1.5955 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4066 0.8213 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 1.5282 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2343 0.9442 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1528 2.1033 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0255 -0.2647 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0145 -0.6423 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 -2.2150 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0423 -1.4586 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9647 0.1271 -2.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 -3.0218 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3640 -2.6463 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3521 2.2566 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 -1.0931 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2508 2.8322 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 2.1476 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 -0.5816 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 0.6686 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 -2.1947 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2299 -0.8134 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 -2.2267 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6151 -2.1072 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9228 1.7777 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7873 1.8054 -2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 -0.1860 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2386 0.7106 -2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 -2.5630 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6057 -1.1693 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 0.3292 -3.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 -0.7525 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 -3.9485 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 -3.2748 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 1.7801 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 2.1264 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4443 3.3185 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 19 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 21 1 0 0 0 0
14 22 2 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
18 24 2 0 0 0 0
18 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
M CHG 2 1 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,10R,12S,16R,19S)-12-ethenyl-16-oxido-9-oxo-8-aza-16-azoniapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
4.2 InChl
InChI=1S/C21H22N2O4/c1-3-19-9-6-11-23(26)12-10-20(16(19)23)14-7-4-5-8-15(14)22-17(24)21(20,13-19)18(25)27-2/h3-9,16H,1,10-13H2,2H3,(H,22,24)/t16-,19-,20+,21+,23-/m0/s1
4.3 InChlKey
JFEXDLSGCZTMEH-FCBYNPDFSA-N
4.4 Canonical SMILES
COC(=O)C12CC3(C=CC[N+]4(C3C1(CC4)C5=CC=CC=C5NC2=O)[O-])C=C
4.5 lsomeric SMILES
COC(=O)[C@]12C[C@@]3(C=CC[N@+]4([C@@H]3[C@@]1(CC4)C5=CC=CC=C5NC2=O)[O-])C=C
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
