3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 1 0 0 0 0 0999 V2000
-2.8412 -0.1534 -1.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 2.2931 0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 0.1665 -1.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -0.6763 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6714 -1.8092 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8163 -1.5493 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 0.4058 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8611 -0.0781 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 -1.0982 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 0.6287 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7557 1.8026 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1570 0.0677 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2625 -0.3527 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 -2.8099 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8904 -1.7550 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1916 -2.1212 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 -1.8182 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3877 -2.0725 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 -1.1570 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6038 0.5521 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0377 1.6963 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2199 1.8430 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 2.4829 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3955 -0.9814 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0882 0.6430 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1366 -0.4437 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 3.1954 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2623 -0.1933 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 26 1 0 0 0 0
2 11 1 0 0 0 0
2 27 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol
4.2 InChl
InChI=1S/C9H16O3/c10-4-3-7-1-2-8(5-11)9(7)6-12/h8,10-12H,1-6H2/t8-/m1/s1
4.3 InChlKey
SNRXLUZYBRTVHL-MRVPVSSYSA-N
4.4 Canonical SMILES
C1CC(=C(C1CO)CO)CCO
4.5 lsomeric SMILES
C1CC(=C([C@H]1CO)CO)CCO
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
