3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
0.8135 2.8718 2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6310 -1.9900 2.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6560 -2.1441 0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3442 -1.9446 -1.5889 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 2.2723 -0.8092 N 0 3 1 0 0 0 0 0 0 0 0 0
2.3816 1.2548 0.2060 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9116 1.2705 0.2318 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4587 -0.1557 -0.3472 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7869 -0.7195 0.4261 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1776 0.1028 -1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6962 0.4747 0.8855 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4668 1.5508 1.6929 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5292 1.5467 -2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1853 2.5750 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0116 1.2896 1.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 -0.9316 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0997 1.4191 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0587 3.6125 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 -0.0623 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 -1.5975 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -1.6675 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0026 -2.2747 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2726 1.2714 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1095 -0.5176 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3131 -2.7454 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3606 -1.8719 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2314 0.1663 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5183 -3.0560 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8759 0.0476 -2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7186 -0.5675 -2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 0.0974 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0560 0.8996 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5850 1.6434 -2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0914 2.0139 -2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5214 3.0893 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2345 3.3201 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 2.2265 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 0.7505 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9523 1.9691 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9222 4.1496 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 3.4361 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6258 4.1900 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -1.0937 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 -2.5181 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 -2.9518 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 2.9690 3.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5454 1.9636 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9271 0.1590 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4020 -2.5475 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5256 -3.7943 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3773 -2.2502 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2442 0.5753 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2217 -0.2599 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1376 -0.6046 -1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 -2.8389 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5138 -2.9835 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1446 -4.0736 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 46 1 0 0 0 0
2 20 1 0 0 0 0
2 49 1 0 0 0 0
3 21 1 0 0 0 0
3 28 1 0 0 0 0
4 21 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 39 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 15 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 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 23 2 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 24 2 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 27 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 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 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,9R,10S,12S,13E,18R)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
4.2 InChl
InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20-,21-,22-,24?/m0/s1
4.3 InChlKey
AFJPGVUCVDCFPM-MLIPYVIESA-N
4.4 Canonical SMILES
CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C
4.5 lsomeric SMILES
C/C=C\1/C[N+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1[C@@]3(CO)C(=O)OC)O)NC5=CC=CC=C45)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
