3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-0.8489 0.7619 1.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6127 3.6365 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0265 -1.8802 -1.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2545 -1.4220 0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 0.5841 -0.1021 N 0 0 3 0 0 0 0 0 0 0 0 0
-2.6115 1.7665 -0.8019 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9008 0.5472 0.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3077 1.7364 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 2.6377 -0.6869 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9785 1.8900 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1665 -0.4912 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0942 1.0509 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7850 -1.7122 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 -0.3905 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 -0.0270 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 1.3109 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5359 -0.8019 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2370 -0.5402 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 0.5108 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6753 -2.7824 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3704 -1.4609 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 -2.6569 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1160 -2.2675 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3768 -0.3763 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 3.1372 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 2.2183 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 2.7776 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 0.1373 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9845 3.1973 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -0.2513 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7904 -1.8571 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8372 0.5220 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5406 2.1447 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4584 0.7131 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3628 -3.7137 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3772 -1.3638 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0485 -2.2305 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9493 -3.2978 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6613 -3.4902 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 28 1 0 0 0 0
2 9 1 0 0 0 0
2 29 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 20 1 0 0 0 0
13 31 1 0 0 0 0
14 21 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 39 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4Z,5R)-4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-diol
4.2 InChl
InChI=1S/C17H16N2O4/c20-16-13(8-11-6-7-14-15(9-11)23-10-22-14)17(21)19(18-16)12-4-2-1-3-5-12/h1-9,16-18,20-21H,10H2/b13-8-/t16-,17+/m0/s1
4.3 InChlKey
KHEUSHUDNRYPMG-LUXXUUORSA-N
4.4 Canonical SMILES
C1OC2=C(O1)C=C(C=C2)/C=C\3/[C@@H](NN([C@@H]3O)C4=CC=CC=C4)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
