3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-0.6323 4.1326 0.2728 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.4481 -2.4420 -1.8306 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0261 -2.8902 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 -2.2110 1.7853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 2.7398 0.2870 N 0 3 1 0 0 0 0 0 0 0 0 0
1.4698 -1.3529 -0.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 0.1658 0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9571 -0.8491 -0.1227 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6347 0.8650 1.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 2.3578 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5068 2.3006 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4599 1.1799 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 2.2422 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4924 -0.3875 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 0.8271 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3161 -1.3717 -1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0414 -2.0498 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 0.5320 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 1.1358 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 -0.8305 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7506 1.3222 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 0.0496 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9748 -1.4577 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0066 0.7162 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1146 -0.6558 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2151 -4.0684 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 -0.4336 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7628 0.3946 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4449 0.7302 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7765 2.7444 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 2.9097 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7953 2.0361 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0530 3.1920 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 2.6241 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 2.8288 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1509 -0.5973 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3472 -1.7219 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 -2.3325 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9553 1.9191 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6859 2.3949 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6637 -2.7507 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2351 -0.9267 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2435 -0.0920 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3594 0.3370 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0560 -2.5270 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9045 1.3243 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0976 -1.1102 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 -4.6505 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 -3.7974 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 -4.6749 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 16 1 0 0 0 0
2 41 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 17 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 28 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 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 19 2 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 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 (12S,13S,14E)-14-ethylidene-12-(hydroxymethyl)-1-oxido-10-aza-1-azoniatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
4.2 InChl
InChI=1S/C20H24N2O4/c1-3-13-10-22(25)9-8-16(13)20(12-23,19(24)26-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16-,20-,22?/m0/s1
4.3 InChlKey
CWLUMLLPZBYHMO-QJWCMHSQSA-N
4.4 Canonical SMILES
CC=C1C[N+]2(CCC1C(C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC)[O-]
4.5 lsomeric SMILES
C/C=C\1/C[N+]2(CC[C@@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(CO)C(=O)OC)[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
