3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
0.1545 1.6194 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1214 -2.0634 -0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 3.1931 -0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2477 -0.4431 0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 0.0461 -0.2070 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7826 -1.3122 -0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0508 0.0369 0.4327 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7014 -2.4843 -0.6427 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8027 1.3209 0.1872 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8238 -1.1945 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0757 -2.5117 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4630 -1.2168 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7970 1.3312 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 2.5868 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -1.6343 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0344 0.0061 1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9554 2.4796 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0925 -3.8930 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 -0.2768 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3780 1.0470 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1304 1.4908 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 -0.8545 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 1.9799 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0035 0.0821 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7968 1.3987 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3679 -0.7338 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 0.1497 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 -2.3059 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2922 1.1995 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0590 -1.0481 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7868 -1.3030 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9816 -2.7856 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6905 -3.2992 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1253 -0.9248 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 -2.2115 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1097 3.4721 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9219 2.7537 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1836 -0.7682 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0381 -2.0245 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 -2.4066 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 0.7589 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 0.1952 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 -0.9608 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7259 2.3287 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 3.4294 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9085 -4.1761 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -4.6370 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1556 -3.9880 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7820 0.7115 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6067 2.4191 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 2.0857 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3567 -1.1700 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6175 -1.4639 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2919 0.1754 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 24 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 21 2 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,10R,11S,14S,18S)-6-methoxy-10,11,14-trimethyl-15-methylidene-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),5-diene-4,7-dione
4.2 InChl
InChI=1S/C22H28O4/c1-12-6-7-16-20-21(12,3)9-8-13(2)22(20,4)11-14-18(24)17(25-5)10-15(23)19(14)26-16/h10,13,16,20H,1,6-9,11H2,2-5H3/t13-,16-,20+,21+,22+/m0/s1
4.3 InChlKey
LJEVOAZTVFPDCO-LHZGEQPDSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@]2([C@@H]3[C@@]1(CC4=C(C(=O)C=C(C4=O)OC)O[C@H]3CCC2=C)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
