3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
0.0233 -2.9156 -1.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2751 -0.6498 -2.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 1.8327 1.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5130 2.1764 -2.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5473 1.8639 0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5204 3.0744 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7231 0.0147 -0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 -2.2646 0.5131 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7537 -0.7298 0.2313 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0357 -2.7550 0.6652 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4990 -2.7163 -0.4927 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8571 -0.3835 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6227 -1.6406 1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -0.3928 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4155 -1.4996 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 -2.5802 1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2727 -0.0965 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 -2.9496 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4332 0.8291 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3650 0.7782 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7732 -1.4370 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 1.3576 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1269 1.7824 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7211 0.8093 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -0.2532 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8081 1.3531 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7017 1.8692 2.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1625 2.2171 -2.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8355 3.3059 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 -3.7144 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -3.6300 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4553 -1.8704 2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7027 -1.5321 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 -2.3936 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0512 -3.6427 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3498 -1.9930 2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0718 -2.0179 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 -3.3851 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3699 -3.6435 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3170 1.0047 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 -2.2712 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4204 -2.2518 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5239 1.3575 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 2.0179 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0375 2.6844 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 0.9293 2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7012 2.0638 2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 2.9603 -3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5013 2.5413 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1742 1.2619 -2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 4.3366 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8982 3.1997 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5624 2.6445 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 42 1 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 23 1 0 0 0 0
6 29 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 21 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 22 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,11S,12R,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2,4(8),9,15,17-pentaen-19-one
4.2 InChl
InChI=1S/C22H24O7/c1-10-6-11-7-13(25-3)17(26-4)20(24)22(11)15-12(19(23)21(10,22)2)8-14-16(18(15)27-5)29-9-28-14/h7-8,10,19,23H,6,9H2,1-5H3/t10-,19+,21+,22+/m1/s1
4.3 InChlKey
ZIWBGKHKHFLTJE-FDTHIAJZSA-N
4.4 Canonical SMILES
CC1CC2=CC(=C(C(=O)C23C1(C(C4=CC5=C(C(=C34)OC)OCO5)O)C)OC)OC
4.5 lsomeric SMILES
C[C@@H]1CC2=CC(=C(C(=O)[C@]23[C@@]1([C@H](C4=CC5=C(C(=C34)OC)OCO5)O)C)OC)OC
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
