3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
0.0367 1.2777 0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 1.6347 -0.5877 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -1.2228 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3069 -1.3330 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5980 0.7698 -0.7184 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0923 0.5145 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2216 0.8051 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7138 -0.3795 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7450 2.6759 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9116 -0.8752 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 2.4102 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3478 -2.2390 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8392 -2.4445 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3187 1.0626 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 -1.7145 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 0.2209 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 -1.1629 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0729 1.3903 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6216 0.4643 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 -0.9464 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1358 -0.0227 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0909 2.7529 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 3.6157 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 2.2224 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 3.2744 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -3.1546 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 -1.9562 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6027 -3.3611 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4337 -2.4995 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 2.1386 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8496 -2.7948 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 -1.8249 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3482 0.1618 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7253 1.7730 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 10 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-amine
4.2 InChl
InChI=1S/C12H17NO4/c13-10-1-2-11-12(9-10)17-8-6-15-4-3-14-5-7-16-11/h1-2,9H,3-8,13H2
4.3 InChlKey
ZKICIJKRTPWQSI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCOC2=C(C=CC(=C2)N)OCCO1
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
