3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
1.6369 2.0398 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 1.8079 0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9818 -1.5128 -1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2565 -2.9226 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 1.0835 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9823 -1.6581 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 -2.8922 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8184 -0.3049 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 1.6360 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5017 -0.3948 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 0.7748 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 -2.6934 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 -1.3018 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1922 -1.7305 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 1.9005 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 1.7758 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2775 2.1184 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -2.0161 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3628 0.6885 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 2.1575 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 2.0120 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 -0.5676 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5560 -3.1602 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6093 -3.7546 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4066 1.7823 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3237 1.0167 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -2.1384 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6517 -3.8626 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8315 -0.7234 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5287 -0.2130 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -0.3252 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 -3.1783 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6123 -2.6963 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5933 1.8227 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9386 1.6099 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1145 -1.9739 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1977 2.2655 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4590 2.0168 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8159 -0.6594 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8383 1.5457 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
2 40 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 2 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 19 2 0 0 0 0
12 18 2 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
14 22 2 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10Z)-4-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),10,15,18-heptaen-12-one
4.2 InChl
InChI=1S/C19H18O3/c20-16-4-2-1-3-15-8-12-18(21)19(13-15)22-17-10-6-14(5-9-16)7-11-17/h2,4,6-8,10-13,21H,1,3,5,9H2/b4-2-
4.3 InChlKey
XYHMPDDSCDAZOB-RQOWECAXSA-N
4.4 Canonical SMILES
C1CC2=CC(=C(C=C2)O)OC3=CC=C(CCC(=O)C=C1)C=C3
4.5 lsomeric SMILES
C/1CC2=CC(=C(C=C2)O)OC3=CC=C(CCC(=O)/C=C1)C=C3
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
