3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 1 0 0 0 0 0999 V2000
4.2493 -0.7260 2.0093 O 0 5 0 0 0 0 0 0 0 0 0 0
0.1893 -0.1954 -2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 -0.6058 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 -2.6444 0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 -0.2791 1.0273 N 0 3 1 0 0 0 0 0 0 0 0 0
0.9144 0.1550 1.1216 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0266 -0.9481 1.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1473 -0.1609 0.0018 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6918 1.5136 0.9576 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1547 1.1886 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 -2.0925 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 -1.4941 -1.1824 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0231 -0.5947 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 -0.5686 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 -0.7060 -1.5142 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0891 0.9837 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 -1.3318 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5347 2.3701 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2356 0.2268 2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0066 2.3037 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 0.5591 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 3.1454 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 -0.7266 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3831 2.9093 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 1.7102 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 -1.3613 -2.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7790 -1.4523 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1299 -1.1778 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0591 -1.3758 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3866 2.1959 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8775 1.7497 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3732 1.3783 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 -2.6866 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7006 -2.7960 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 -2.3107 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5442 -1.5501 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8026 0.1579 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 0.3033 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 -1.7479 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 -2.1620 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6649 1.7907 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 3.1216 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1653 -0.7379 2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 0.9577 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 0.5267 3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 3.7441 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1631 3.8531 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 3.6077 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 3.4474 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8914 1.6010 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0770 1.8575 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1000 -2.3906 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 -0.8012 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1718 -1.3838 -3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2680 -1.9792 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8663 -0.3934 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2749 -1.5538 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 14 2 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 27 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 29 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 18 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 26 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 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 (1R,2S,3R,5R,6S,10S)-2,6-dimethyl-8-oxido-20-oxo-8-azoniahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icosa-13(19),16-diene-17-carboxylate
4.2 InChl
InChI=1S/C23H29NO4/c1-12-10-24(27)11-14-6-4-13-5-7-15-17(21(26)28-3)9-23(19(13)15)20(25)16(12)8-18(24)22(14,23)2/h12,14,16,18H,4-11H2,1-3H3/t12-,14-,16-,18-,22-,23+,24?/m1/s1
4.3 InChlKey
KGESJSJJGMUDSQ-SUEJIMSPSA-N
4.4 Canonical SMILES
CC1C[N+]2(CC3CCC4=C5C(=C(CC56C3(C2CC1C6=O)C)C(=O)OC)CC4)[O-]
4.5 lsomeric SMILES
C[C@@H]1C[N+]2(C[C@H]3CCC4=C5C(=C(C[C@]56[C@]3([C@H]2C[C@H]1C6=O)C)C(=O)OC)CC4)[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
