3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
0.6059 -2.4535 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8203 2.0225 -0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9146 2.9232 -0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7511 -0.6429 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7365 0.5076 1.3381 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4631 1.6334 -0.3082 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6135 -1.7390 0.4880 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0967 -0.2653 0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0236 -0.8054 -0.6339 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0095 -0.7709 1.5130 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5377 -1.0600 -1.1408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4988 -0.5376 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9117 -0.6019 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 -2.8554 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2904 0.4352 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6078 -0.5735 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 1.2785 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3468 0.5890 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 1.5386 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2652 -1.7759 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7287 0.6059 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5845 1.3394 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6638 -1.7850 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3891 -0.6041 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 3.5972 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5143 -2.1827 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 -1.1321 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -1.1442 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1410 -0.9927 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0264 -1.4316 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2313 0.2833 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8767 0.4258 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1570 -1.2300 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2743 -3.5795 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2804 -3.4036 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0385 1.5639 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 2.4946 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7203 -2.6954 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 1.5194 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6990 1.3208 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2030 2.1510 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9725 0.3925 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1855 -2.7243 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 4.6174 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1517 3.6471 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8624 3.1046 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0419 -1.5562 0.2007 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 17 2 0 0 0 0
3 6 1 0 0 0 0
3 25 1 0 0 0 0
4 24 1 0 0 0 0
4 47 1 0 0 0 0
5 10 1 0 0 0 0
5 15 2 0 0 0 0
6 17 1 0 0 0 0
6 18 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 26 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 17 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-ethyl-6'-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
4.2 InChl
InChI=1S/C19H22N2O4/c1-3-14-11-7-17-19(8-15(20-14)12(11)9-25-17)13-5-4-10(22)6-16(13)21(24-2)18(19)23/h4-6,11-12,15,17,22H,3,7-9H2,1-2H3
4.3 InChlKey
ZXUAITOHPKQHGN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NC2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)O)N(C3=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
