3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
3.1040 0.3498 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 -1.8431 -0.4286 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9808 1.1290 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2170 -0.4115 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 0.9198 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5562 -1.1882 0.6928 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9280 1.1081 1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 -0.3432 1.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9780 -0.9759 0.5404 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9265 0.4376 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 -0.3954 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 -0.9096 -1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7787 2.1227 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8465 -2.2388 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 1.6982 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9008 1.5998 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 -0.5990 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 -0.4859 2.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4943 -1.0218 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1781 0.2209 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1711 -0.0012 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1542 -1.4112 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 -0.3968 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 -1.9832 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1781 -0.7283 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2515 3.0035 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 1.9537 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8449 2.3656 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6157 -1.6337 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -2.8120 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8269 0.9547 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 31 1 0 0 0 0
2 9 1 0 0 0 0
2 29 1 0 0 0 0
2 30 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(NZ)-N-[(1R,3R,4S)-3-amino-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
4.2 InChl
InChI=1S/C10H18N2O/c1-9(2)6-4-5-10(9,3)8(12-13)7(6)11/h6-7,13H,4-5,11H2,1-3H3/b12-8+/t6-,7-,10+/m1/s1
4.3 InChlKey
OGTKYQNLHJRKMD-DMFHTRBOSA-N
4.4 Canonical SMILES
C[C@@]1\2CC[C@@H](C1(C)C)[C@H](/C2=N\O)N
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
