3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-0.6323 -2.3700 0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0219 -0.0286 -1.6194 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8312 -3.6077 0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8318 1.1992 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 2.6684 -0.5852 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.7322 0.7126 0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4175 1.9692 0.1571 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0101 2.0023 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6438 0.4897 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 -0.2330 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 0.8958 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 -0.1057 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7946 0.2803 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7880 2.2831 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0892 0.7708 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 -1.6159 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 1.6895 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 -1.4986 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 0.4157 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 -2.2455 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2926 4.1180 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 1.0874 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8080 -3.2182 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3881 -1.3718 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8285 -4.2871 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 2.2977 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5361 2.9253 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 1.9771 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 1.3856 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5246 -0.0886 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 -0.1763 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8298 2.5510 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5924 2.8383 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 0.4933 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4422 0.5871 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4492 2.7317 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 1.6807 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8959 -2.0113 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3437 4.4146 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3095 4.4905 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0821 4.6286 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8760 -3.2456 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 -2.8468 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -4.2356 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1254 -1.6711 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5259 -2.0422 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8489 -1.4814 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 -5.3623 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -4.0710 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7029 -4.0014 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 22 2 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4S)-2',10,11-trimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohex-2-ene]-1'-one
4.2 InChl
InChI=1S/C20H25NO4/c1-21-8-6-12-9-15(23-2)19(25-4)18-17(12)13(21)10-20(18)7-5-14(22)16(11-20)24-3/h9,11,13H,5-8,10H2,1-4H3/t13-,20-/m0/s1
4.3 InChlKey
YYNAEWANGMBTOJ-RBZFPXEDSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1C[C@]34CCC(=O)C(=C4)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
