3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 43 0 0 0 0 0 0 0999 V2000
4.4362 0.6788 -0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 -1.2684 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0047 2.4143 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 3.3358 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5069 -2.1592 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3900 -0.4044 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3367 -0.0256 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5850 -0.9103 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 0.3941 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 -0.0920 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8678 1.2717 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9457 0.9850 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 -1.7981 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1969 -1.1204 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2396 1.4955 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4973 -2.0418 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2564 0.4443 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2820 -0.2162 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2242 -0.2187 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0888 -0.9433 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4150 2.3303 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5652 0.9589 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1428 -1.8555 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6431 0.0630 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4332 -1.3179 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4977 -2.6398 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 -2.1318 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6340 2.5074 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 -3.0532 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7277 0.7855 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0917 -0.9532 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6953 -0.3014 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5957 -0.3051 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0309 -0.9564 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6695 0.7827 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7477 2.0293 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9679 -2.9253 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6540 0.4647 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3231 -1.6301 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 20 1 0 0 0 0
3 11 1 0 0 0 0
3 21 1 0 0 0 0
4 21 2 0 0 0 0
5 25 1 0 0 0 0
5 39 1 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
9 15 2 0 0 0 0
10 12 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
22 24 2 0 0 0 0
22 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,18,20-octaen-11-one
4.2 InChl
InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-9,21H,1-2H3
4.3 InChlKey
CTYFEXJZZVARFM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC3=C(C=C2O1)OC(=O)C4=C3OC5=C4C=CC(=C5)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
