3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
0.7358 1.3306 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6723 2.6542 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1192 2.7113 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 -0.7223 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 0.6959 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8008 -1.4069 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 -1.4963 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 0.6221 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2741 1.5215 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 -0.6467 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7163 1.4270 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6549 -2.9683 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9475 0.6418 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9051 -0.8113 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 -2.7559 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5712 -3.5345 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4559 0.6643 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 1.3280 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1025 1.2569 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0926 1.2452 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 -3.8087 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2471 1.0257 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2479 1.0264 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0330 2.5907 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9694 -1.1988 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8200 -1.3833 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7279 -3.3234 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 -0.4235 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6886 -4.6142 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5142 1.4403 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9716 1.9236 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 0.2289 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9604 1.9130 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4985 1.4189 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4717 0.2178 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 -3.6094 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6667 -4.8796 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5031 -3.6096 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4840 2.0937 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6882 0.7584 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1971 0.4799 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4846 2.0944 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6895 0.7596 2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1979 0.4806 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0407 3.0160 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 18 1 0 0 0 0
3 45 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 15 2 0 0 0 0
7 12 1 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
12 16 2 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 28 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z)-3-(1-hydroxy-2-methylpropylidene)-6-methyl-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),4,6,8,10-pentaen-12-one
4.2 InChl
InChI=1S/C20H22O3/c1-10(2)14-8-13-7-6-12(5)15-9-16(18(21)11(3)4)23-20(17(13)15)19(14)22/h6-11,21H,1-5H3/b18-16-
4.3 InChlKey
VKCYKWVCBJEWAS-VLGSPTGOSA-N
4.4 Canonical SMILES
CC1=CC=C2C=C(C(=O)C3=C2C1=CC(=C(C(C)C)O)O3)C(C)C
4.5 lsomeric SMILES
CC1=CC=C2C=C(C(=O)C3=C2C1=C/C(=C(\C(C)C)/O)/O3)C(C)C
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
