3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-3.7285 0.4845 1.1279 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.3076 0.4399 -0.1760 N 0 3 2 0 0 0 0 0 0 0 0 0
-0.4945 1.0786 0.0459 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.9500 -0.2760 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2307 -0.6111 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7531 1.7801 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4964 2.1447 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 -1.4596 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 1.4537 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4901 0.0932 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 -1.5491 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 0.7876 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3763 -0.3801 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 -2.5662 1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 2.5189 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -2.7213 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1549 1.1746 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 -3.7230 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5685 -3.8016 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 2.9020 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 2.2304 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1968 -0.2019 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0322 -0.6727 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6817 -1.5541 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 2.5156 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5436 1.7042 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1255 3.0940 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 2.3013 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1591 0.0550 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8673 -0.8778 -0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2450 0.8702 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 -0.6440 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 -0.1089 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0062 -2.5348 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6039 3.0635 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6084 -2.7942 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8905 0.6504 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3710 -4.5613 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 -4.6995 0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9582 3.7251 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6137 2.5256 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
M CHG 2 1 -1 2 1
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-5-oxido-2-aza-5-azoniatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
4.2 InChl
InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3
4.3 InChlKey
VVDXWJOYXVNLLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C[N+]1(CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42)[O-]
4.5 lsomeric SMILES
-
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
