3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
0.1594 -0.8096 -2.1788 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 2.6670 0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 2.7171 0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6642 -1.8254 0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8675 -1.1954 1.5061 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.2676 1.6451 0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1101 -1.4263 -0.7691 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3981 0.2492 -0.0151 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6241 -1.3256 0.6995 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7509 -0.1181 -1.2276 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2311 0.3996 -1.4285 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5797 -0.2345 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6746 0.9622 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 -1.8422 -1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8612 0.2683 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7277 -0.5088 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6238 0.0368 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8977 1.6954 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 0.3807 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 -1.3500 2.9407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0354 0.7395 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9970 -1.8644 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1122 -0.0186 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3279 -2.2963 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1883 1.0721 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3779 -1.3796 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 3.3619 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -2.2232 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 -2.2987 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2003 -0.3095 -2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3826 1.1141 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0178 -0.5851 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 0.6523 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 1.7852 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 1.4107 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5356 -2.1899 -2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4705 -2.7003 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5765 -0.0590 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1310 0.9239 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0688 -0.5231 3.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 -1.4084 3.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 -2.2856 3.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1906 0.8626 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 -2.5996 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9127 0.6962 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5448 -3.3589 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7818 0.1786 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8873 1.5530 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8401 1.7864 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 2.6768 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7039 3.7245 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 4.2156 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2590 -1.0645 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 18 2 0 0 0 0
3 6 1 0 0 0 0
3 27 1 0 0 0 0
4 26 1 0 0 0 0
4 53 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 13 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 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 23 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 26 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
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7Z)-7-ethylidene-6'-hydroxy-1'-methoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
4.2 InChl
InChI=1S/C21H26N2O4/c1-4-12-10-22(2)18-9-21(19-8-14(12)15(18)11-27-19)16-6-5-13(24)7-17(16)23(26-3)20(21)25/h4-7,14-15,18-19,24H,8-11H2,1-3H3/b12-4+
4.3 InChlKey
VYZFRSLZSBLYIC-UUILKARUSA-N
4.4 Canonical SMILES
CC=C1CN(C2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC)C
4.5 lsomeric SMILES
C/C=C/1\CN(C2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=O)OC)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
