3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-2.5066 0.5007 1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9118 2.3255 -1.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0862 2.8139 1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 -2.5468 -0.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 0.2079 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 -3.7651 1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1440 -0.3353 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 -0.2843 0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7038 1.9145 -0.4300 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3716 0.4857 -0.7802 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0640 1.8420 1.0343 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9221 -1.6915 0.4784 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6375 3.0610 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 -2.3817 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1698 -3.8626 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0906 2.6065 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 4.5512 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 0.9181 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 -4.6651 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 -4.5268 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2914 0.5849 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -0.4911 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9073 1.3554 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2530 -0.8010 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 1.0455 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 -0.0327 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9592 0.7458 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4093 0.4254 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3298 -0.3104 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9606 2.6889 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5311 0.2355 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2188 2.0514 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 -1.7098 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6974 -2.1011 2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9133 -2.2230 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6825 3.1308 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5436 2.7638 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1609 1.5354 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4733 4.8692 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 4.7871 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0575 5.1495 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7565 0.6353 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 2.0024 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 -4.7408 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0847 -4.1782 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0068 -5.6713 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0269 -4.6052 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5142 -5.5240 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2077 -3.9361 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4775 -1.0978 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 2.1917 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7721 -1.6422 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 1.6511 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7180 1.6824 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8199 0.8768 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 0.2781 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7061 -0.5058 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0656 1.2305 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-ethoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
4.2 InChl
InChI=1S/C21H30O7/c1-6-22-14-9-7-13(8-10-14)11-23-17-16(15-12-24-20(2,3)26-15)25-19-18(17)27-21(4,5)28-19/h7-10,15-19H,6,11-12H2,1-5H3/t15?,16-,17+,18-,19-/m1/s1
4.3 InChlKey
AOWCCGTVGMHYSD-BMSWRWNDSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)CO[C@@H]2[C@@H]3[C@H](O[C@@H]2C4COC(O4)(C)C)OC(O3)(C)C
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
