3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-0.1752 2.2560 -1.2501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -1.9349 0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 -2.9214 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2412 -0.0552 1.8819 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 -1.6061 0.1574 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1743 1.8430 0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5399 0.3514 0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6317 0.8021 -0.8494 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5711 1.1851 1.4551 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0826 0.8269 -1.2054 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0435 0.9923 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4330 0.2160 -1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 2.8431 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5127 -0.2501 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0550 0.6325 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 -1.2139 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 -0.2331 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -0.5673 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2138 -1.1354 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 1.8398 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 -0.6173 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1337 1.8156 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1029 -2.1736 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8342 0.5972 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4917 -3.4927 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 2.4070 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 1.3345 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 1.9066 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6132 0.5530 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 1.9838 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2727 0.4183 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4020 -0.8769 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5902 0.4594 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7991 3.4699 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 3.5268 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 -0.0938 2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2388 0.5644 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9586 -1.1683 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 -1.1170 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2085 2.7874 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6934 -1.5546 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6869 2.7504 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8479 -2.4752 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6645 -1.8135 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 -3.0637 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9206 0.6035 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2958 -2.9770 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 -3.4631 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -4.5380 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 16 2 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
4 9 1 0 0 0 0
4 17 1 0 0 0 0
4 36 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 22 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 24 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7Z)-7-ethylidene-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
4.2 InChl
InChI=1S/C20H24N2O3/c1-3-12-10-21-16-9-20(18-8-13(12)14(16)11-25-18)15-6-4-5-7-17(15)22(24-2)19(20)23/h3-7,13-14,16,18,21H,8-11H2,1-2H3/b12-3+
4.3 InChlKey
ZXRGGMATGWCUBP-KGVSQERTSA-N
4.4 Canonical SMILES
CC=C1CNC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC
4.5 lsomeric SMILES
C/C=C/1\CNC2CC3(C4CC1C2CO4)C5=CC=CC=C5N(C3=O)OC
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
