3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
2.5556 0.0133 0.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 -0.2954 -1.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1404 -0.2103 -1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 -0.4723 0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 -1.5390 -1.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2660 2.1326 -0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 1.0006 -0.0992 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0720 -0.2772 -0.5945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3691 0.9403 0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4954 -0.5619 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 0.5169 -1.5268 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5314 -0.2920 -1.0103 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5660 -1.0938 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4636 -2.0860 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8955 -0.0117 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9045 -1.4550 -1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7101 -0.0754 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 -2.3006 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -2.5473 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4209 -0.4707 1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3800 -1.9908 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1380 0.3398 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 -1.8865 1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4871 -0.8720 1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1513 3.2588 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 4.4927 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1699 5.7429 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3739 1.9436 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1632 -1.1854 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1526 0.7803 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9146 1.3313 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8201 0.6413 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0562 -2.5461 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4380 -2.4527 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8813 1.0850 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5896 -0.3256 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 -1.3017 -2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4686 -2.4001 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4054 0.8187 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5687 -0.4952 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7165 -2.8827 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -2.9719 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0155 -3.6424 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2977 -2.2263 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4495 -0.1174 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8226 -0.0177 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6962 -2.2818 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0977 -2.4357 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0040 1.0085 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3316 0.9084 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6619 -2.7722 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4928 -1.4563 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3888 -1.3531 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7239 -0.5452 2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 3.0959 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 3.4485 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 4.6246 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 4.3413 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3946 5.6458 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7124 6.6128 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9020 5.9367 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
4.2 InChl
InChI=1S/C21H34O6/c1-2-13-22-17-16(15-14-23-20(25-15)9-5-3-6-10-20)24-19-18(17)26-21(27-19)11-7-4-8-12-21/h15-19H,2-14H2,1H3/t15-,16-,17+,18-,19-/m1/s1
4.3 InChlKey
RHQNYCLFCSCTDW-UJWQCDCRSA-N
4.4 Canonical SMILES
CCCO[C@H]1[C@H](O[C@H]2[C@@H]1OC3(O2)CCCCC3)[C@H]4COC5(O4)CCCCC5
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
