3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-0.3606 2.4004 -2.2170 O 0 5 0 0 0 0 0 0 0 0 0 0
0.1994 3.7692 -0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6533 -2.0236 -0.1407 N 0 3 2 0 0 0 0 0 0 0 0 0
0.6198 0.5130 -0.3583 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1299 -1.0794 -1.2606 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8337 1.0358 -0.1407 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0058 0.1672 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 -0.7023 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 -1.2108 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6629 -3.2582 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 1.5364 -0.0318 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2905 0.2055 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 -1.6230 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7943 -3.0507 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0278 -2.5957 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9318 0.4483 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3088 -0.9067 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 0.6934 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1547 2.6798 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 1.4411 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -1.2752 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7425 2.0695 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0575 1.0513 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 -0.2852 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1334 -1.6617 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4846 1.9060 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7579 0.6897 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0607 -0.1009 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 -1.1729 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3794 -1.8183 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1037 -4.1162 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6690 -3.4774 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 1.8675 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 -3.4365 -1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4798 -3.6507 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 -3.3574 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7742 -1.7996 -0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 -3.0395 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5143 0.0689 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 2.4811 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8915 -2.3160 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 2.8251 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 2.3405 2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5643 2.1183 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7436 1.8027 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4334 -0.5654 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 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 13 2 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 19 1 0 0 0 0
11 33 1 0 0 0 0
12 18 2 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
18 39 1 0 0 0 0
20 23 1 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
21 41 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 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
M CHG 2 1 -1 3 1
4. 国际命名与标识
4.1 IUPAC Name
(13E,14S,16S,18R)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate
4.2 InChl
InChI=1S/C20H22N2O2/c1-3-12-11-22(2)9-8-14-13-6-4-5-7-16(13)21-18(14)17(22)10-15(12)19(21)20(23)24/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19+,22?/m0/s1
4.3 InChlKey
MBYUFXAXLKULGV-SFQLIIISSA-N
4.4 Canonical SMILES
CC=C1C[N+]2(CCC3=C4C2CC1C(N4C5=CC=CC=C35)C(=O)[O-])C
4.5 lsomeric SMILES
C/C=C\1/C[N+]2(CCC3=C4[C@@H]2C[C@@H]1[C@@H](N4C5=CC=CC=C35)C(=O)[O-])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
