3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-1.3150 -3.0384 -0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 0.4050 -1.6189 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 1.0637 -0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6115 -1.7100 1.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9303 1.3927 1.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 0.1338 0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3611 0.7500 1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4490 -1.3174 0.6509 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6464 -1.7794 -0.7785 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7044 -0.2048 0.5999 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3046 -0.6337 -1.4649 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8526 -0.6445 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 -2.9405 -1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4240 -0.2834 -0.4731 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2611 0.9152 -0.4092 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2258 -2.4508 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 -0.7727 0.1018 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9189 0.4229 2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 1.8316 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1183 0.3150 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 1.6051 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8215 1.4592 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7387 2.5776 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 2.9040 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 -0.8744 -2.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 0.2046 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -1.3710 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 -2.8954 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7949 -3.4903 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2856 -0.9344 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 1.5608 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1344 -2.0740 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0684 -3.1526 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6599 -3.0467 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 -1.2751 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -0.3116 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0203 0.9237 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0488 2.7639 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 -1.2414 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 1.7874 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4079 2.1226 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 2.8894 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3111 3.4790 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5262 3.0488 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2692 3.5184 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9366 3.2060 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 20 2 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 14 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 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
4.2 InChl
InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1
4.3 InChlKey
ADFIQZBYNGPCGY-HTJQZXIKSA-N
4.4 Canonical SMILES
CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO
4.5 lsomeric SMILES
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO
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
