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
0.7093 3.4336 -1.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 2.4705 1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 -2.2191 -0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 1.5193 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 0.8489 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 0.1956 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 1.1234 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2546 -2.7368 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 -1.3149 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0327 0.8084 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3777 -0.4035 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1035 -1.2319 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1743 -3.5486 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2687 2.6981 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4344 1.2670 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 2.3116 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5038 -0.8870 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 3.1048 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5293 0.4069 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 -2.0665 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 -3.1099 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0895 -2.6698 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0291 0.6788 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 0.1077 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 -2.7228 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 -3.2566 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7767 -0.0710 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 -0.7108 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0117 -1.7759 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4774 -1.1878 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3869 -3.5192 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2564 -4.5980 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6724 2.6191 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 -1.5580 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8507 4.0169 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3940 0.7118 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5567 -3.1106 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7843 -2.6348 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 4.2061 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2942 2.5726 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 39 1 0 0 0 0
2 15 1 0 0 0 0
2 40 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 14 2 0 0 0 0
5 11 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 2 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 17 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 21 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10Z)-3,17-dihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one
4.2 InChl
InChI=1S/C19H18O3/c20-15-4-2-1-3-13-6-9-18(21)16(11-13)17-12-14(5-8-15)7-10-19(17)22/h2,4,6-7,9-12,21-22H,1,3,5,8H2/b4-2-
4.3 InChlKey
VWORGKSAVUQKSQ-RQOWECAXSA-N
4.4 Canonical SMILES
C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)C=C1)O
4.5 lsomeric SMILES
C/1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)/C=C1)O
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
