3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-0.5854 -1.8657 -1.9339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7406 0.4080 -2.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -3.4865 0.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3506 2.4674 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0757 0.4405 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3858 0.9400 1.5488 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3848 -2.6370 0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4134 -0.5309 -0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8537 0.9305 0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2734 -1.0145 0.7983 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9258 -0.5640 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7086 -1.4100 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 1.4477 -0.8091 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1786 0.5221 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6021 0.1094 1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 -0.8057 2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3608 0.5574 2.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8783 -0.5769 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1056 -0.3994 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3416 2.9042 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0564 -2.5398 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0037 -1.3993 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 3.8184 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5654 0.9054 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3289 -1.1577 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 1.1812 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7770 0.1580 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 -2.0553 -3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2411 3.2685 -0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0162 0.3842 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 1.6028 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8113 -1.2019 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6220 -2.2172 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9308 -1.8892 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6133 1.4417 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 0.0602 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0919 1.0767 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 0.7589 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5231 -0.6561 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 -0.9221 2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 -1.5941 2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7922 0.5639 3.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 1.3386 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8123 3.0181 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0862 3.2225 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8607 -3.5054 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4678 3.7095 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5682 3.6428 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4681 4.8629 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 1.7183 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 -1.9629 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1274 -3.1220 -3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8721 -1.5079 -3.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8019 -1.7323 -3.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1923 3.3739 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 2.8332 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 4.2607 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0018 0.6439 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0620 -0.6268 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7533 1.1025 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 28 1 0 0 0 0
2 18 2 0 0 0 0
3 21 2 0 0 0 0
4 26 1 0 0 0 0
4 29 1 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 22 1 0 0 0 0
19 24 2 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 25 2 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 9'-ethyl-5,6-dimethoxy-2-oxospiro[1H-indole-3,6'-3-azatricyclo[5.3.1.03,8]undecane]-7'-carboxylate
4.2 InChl
InChI=1S/C23H30N2O5/c1-5-14-8-13-11-23(21(27)30-4)19(14)25(12-13)7-6-22(23)15-9-17(28-2)18(29-3)10-16(15)24-20(22)26/h9-10,13-14,19H,5-8,11-12H2,1-4H3,(H,24,26)
4.3 InChlKey
WSANFVMOMGTHSN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1CC2CC3(C1N(C2)CCC34C5=CC(=C(C=C5NC4=O)OC)OC)C(=O)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
