3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 1 0 0 0 0 0999 V2000
0.4888 2.2059 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2472 -2.8854 1.4915 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.3121 3.5053 -1.1499 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5727 -1.7949 0.7414 N 0 3 1 0 0 0 0 0 0 0 0 0
1.5613 -1.9971 -1.0769 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1553 -0.4772 1.4246 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3673 0.6895 0.3955 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8859 -0.1924 0.3620 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8971 -1.8531 -0.6483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2928 0.2131 -0.7622 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0685 1.0245 -0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3410 -0.4941 1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5940 -0.8735 -1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5438 -1.4238 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 -1.7437 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4889 -0.4745 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3606 -0.1874 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6893 -1.2562 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7430 -0.0109 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 0.6430 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0056 -1.5051 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2338 3.3815 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1422 1.2465 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 0.3969 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9968 -0.6669 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 4.5300 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 -0.3859 2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8210 1.5454 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 -2.8885 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5489 1.0584 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1404 1.1666 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6890 -1.4499 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6005 0.2921 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8870 -0.4306 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3285 -1.4122 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3506 -2.6361 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5168 -1.8106 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5318 -0.5660 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 1.4626 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2671 -2.3288 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5984 1.4131 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2028 1.1875 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 2.1086 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4513 1.0344 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0378 -0.8405 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8059 4.4404 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5258 5.4681 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 4.5475 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 4 1 0 0 0 0
3 22 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 14 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 39 1 0 0 0 0
21 25 1 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
M CHG 2 2 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
[(1R,10S,12R,13E,16S,17S,18R)-13-ethylidene-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
4.2 InChl
InChI=1S/C21H22N2O3/c1-3-12-10-23(25)16-8-13(12)18-17(23)9-21(20(18)26-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18-,20+,21+,23?/m0/s1
4.3 InChlKey
SYZGOUOZLCZRJD-TZUVUNOXSA-N
4.4 Canonical SMILES
CC=C1C[N+]2(C3CC1C4C2CC5(C4OC(=O)C)C3=NC6=CC=CC=C56)[O-]
4.5 lsomeric SMILES
C/C=C\1/C[N+]2([C@H]3C[C@@H]1[C@H]4[C@@H]2C[C@]5([C@@H]4OC(=O)C)C3=NC6=CC=CC=C56)[O-]
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
