3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
0.1962 2.2718 -0.5765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 -1.3933 -2.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7252 1.2658 2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9895 -2.7875 -0.8318 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2143 2.3951 -1.5666 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1556 -0.3932 -1.9317 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7157 0.0333 -0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7009 -0.5336 0.1563 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9234 -0.8167 0.2207 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8333 0.5283 -0.0824 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7190 1.4916 0.2164 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3203 -0.0671 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8415 -0.1326 -1.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 -1.0907 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 0.9282 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 2.1672 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 1.3491 0.9061 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8264 -1.9870 -0.7711 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2392 -0.3716 1.6490 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1872 -1.3914 2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 1.7947 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 -0.2291 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8557 -0.7876 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2817 -0.8781 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0519 0.0959 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9833 -1.4616 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9072 -1.4037 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7551 -1.2077 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3720 1.5657 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4372 0.6533 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 -0.1493 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 -2.0176 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 -0.3805 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 1.3119 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 1.7191 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9917 3.1576 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 2.3636 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0842 1.8956 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9980 -2.6477 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9985 -0.2066 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1565 -1.4003 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -2.4068 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 -1.0879 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 -0.3210 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5658 -1.8363 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0041 0.6227 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4867 0.6758 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3004 -0.8635 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 0.6403 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7229 -3.6638 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5884 -1.8198 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3283 -1.6730 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 49 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 17 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
22 23 1 0 0 0 0
23 26 2 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,6S,8R,9S,12S,13S,16R)-6,9-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
4.2 InChl
InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16+,19+,20-/m1/s1
4.3 InChlKey
MQOJPNKACWKUGI-UJBBOIRVSA-N
4.4 Canonical SMILES
CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@H](OC3)O)[C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)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
