3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
2.2132 0.0942 -0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 -1.0603 -0.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0680 -2.7715 -0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2537 2.6016 0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0823 -1.1539 -1.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0594 -0.7189 -0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4325 2.4752 1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9028 -0.6158 0.1214 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0824 -1.8677 0.5097 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2712 1.4970 -0.6738 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1206 0.3962 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2702 1.6882 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6086 -1.5739 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 -1.0385 -0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9264 2.0795 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7471 -2.6276 1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 2.1604 -1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 0.3233 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2996 1.6172 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1917 0.4991 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3949 1.9424 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2900 -0.4501 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1200 -1.6256 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8993 -1.8704 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 0.1821 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2520 0.4772 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 2.5755 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2964 1.7577 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 -0.9475 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 -2.5320 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2059 -1.7389 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9998 3.1712 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7706 -2.0312 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2126 -3.5603 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 -2.9207 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 3.2393 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7148 1.7215 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 1.9970 -2.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 -1.8821 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 -3.5676 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -2.0755 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 -0.0330 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8812 -1.3870 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7117 -2.5728 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7834 -1.2018 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7252 -2.5658 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3044 -0.9311 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2474 -2.2831 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 39 1 0 0 0 0
3 9 1 0 0 0 0
3 40 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 14 1 0 0 0 0
5 41 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2E,8S,10R,11S)-6-(ethoxymethyl)-8,10,11-trihydroxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-5-one
4.2 InChl
InChI=1S/C17H24O7/c1-4-22-9-10-13-11(18)7-16(3,20)17(21)6-5-15(2,24-17)8-12(13)23-14(10)19/h8,11,18,20-21H,4-7,9H2,1-3H3/b12-8+/t11-,15+,16+,17-/m0/s1
4.3 InChlKey
NQJAGJJBDQOCPP-WYMINXBFSA-N
4.4 Canonical SMILES
CCOCC1=C2C(CC(C3(CCC(O3)(C=C2OC1=O)C)O)(C)O)O
4.5 lsomeric SMILES
CCOCC1=C/2[C@H](C[C@@]([C@@]3(CC[C@@](O3)(/C=C2/OC1=O)C)O)(C)O)O
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
