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
-3.9935 0.3197 2.0466 O 0 5 0 0 0 0 0 0 0 0 0 0
3.5937 0.8802 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 -4.6363 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8373 3.4986 -0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9241 -3.5954 -0.2077 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 0.1998 0.6896 N 0 3 2 0 0 0 0 0 0 0 0 0
-3.8875 1.5404 0.0257 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3254 -0.3095 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 1.2954 -1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 -0.7243 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5162 2.1775 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 0.2759 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4917 -0.1415 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3127 1.2552 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3713 -1.0138 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0026 1.8115 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 0.9518 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9401 -0.4720 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 -2.4248 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 3.2135 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4101 1.5631 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0219 -1.3913 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 -3.2926 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 3.7740 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5930 2.9453 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 -2.7736 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 0.5458 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1847 -5.2312 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 3.7879 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 -4.0293 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 2.1768 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0858 0.0804 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3249 -1.4029 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5930 0.8818 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7398 2.2144 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 -1.0989 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 -1.5477 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 2.6741 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4289 2.9533 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4882 0.7480 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4478 -0.5028 -1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5086 -2.8801 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 3.9127 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0517 -1.1121 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 4.8537 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9489 -0.2316 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 1.4218 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4689 0.1753 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0314 -6.3051 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6931 -4.8132 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 -5.0805 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3793 4.2025 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4521 2.8770 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7576 4.5288 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3544 -4.6787 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8699 -3.1717 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7814 -4.5984 1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 26 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 31 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 17 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 42 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
M CHG 2 1 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
(10R,13aR)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium
4.2 InChl
InChI=1S/C24H27NO5/c1-27-20-8-7-15-16-10-14-6-5-9-25(14,26)13-19(16)17-11-21(28-2)22(29-3)12-18(17)23(15)24(20)30-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-,25-/m1/s1
4.3 InChlKey
DMXRQESJIQTZCZ-DLUDVSRJSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C3=C(C[N@@+]4(CCC[C@@H]4C3)[O-])C5=CC(=C(C=C52)OC)OC)OC
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
