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
0.3359 -1.0949 1.4261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 -0.4590 -2.0228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6325 -0.6778 -0.7036 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2866 1.0397 0.9464 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 0.3955 -0.0378 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5257 -0.0882 0.4077 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1036 0.5389 1.0627 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6414 1.0204 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4057 -0.7365 -0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6215 0.8138 -0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8090 -0.0541 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0784 -0.9795 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 -1.6470 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 -2.2149 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7327 -0.0684 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 -2.2265 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.9337 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0958 0.5813 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 -0.3143 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6666 1.7363 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0428 0.4758 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 1.4966 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9738 1.5291 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 1.1918 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7111 1.0482 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6102 2.1143 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2269 0.7646 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4104 1.8688 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 -0.8351 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 0.5714 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0838 -1.4096 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 -1.1767 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -2.2618 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 -2.4008 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2570 -2.7701 -0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5098 -2.6874 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0481 1.5229 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6830 -3.1435 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1108 -2.1074 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4754 -0.4217 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1508 0.4783 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 -1.0931 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 2.5331 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0097 0.3060 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7595 2.1091 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0288 1.2938 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6619 2.5487 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 9 1 0 0 0 0
2 41 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3a-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2,4-dihydro-1H-furo[2,3-b]indol-8b-ol
4.2 InChl
InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2
4.3 InChlKey
ALNKTVLUDWIWIH-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC1CN2CCC1CC2C34C(CCO3)(C5=CC=CC=C5N4)O
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
