3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
1.2451 -2.3420 -0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6675 1.7692 0.0697 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6347 1.7210 0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6045 -0.3749 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3165 -1.2005 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8724 -1.2345 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 -0.3283 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1505 -0.4343 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2288 -1.1242 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7604 -0.1270 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7227 -0.0010 -1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9423 0.6131 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9048 0.7391 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4874 -0.3244 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5146 1.0462 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6804 -0.9301 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9783 -0.2353 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0511 1.1331 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1343 -0.9463 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2797 1.7905 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3630 -0.2890 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4357 1.0795 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5944 0.1898 0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6248 0.3677 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3231 -1.7598 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 -1.9451 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8765 -1.9473 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -1.8502 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 0.3988 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0494 0.2182 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3228 -0.4573 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2558 -0.2322 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4124 0.8498 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3402 1.0712 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 0.7436 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 -2.0104 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 1.7229 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0962 -2.0130 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3314 2.8557 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2562 -0.8540 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9202 1.9845 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3249 1.0776 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 22 1 0 0 0 0
3 42 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 2 0 0 0 0
11 32 1 0 0 0 0
12 15 2 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
4.2 InChl
InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-14,21-22H,1-4H2/b10-7+
4.3 InChlKey
IHZRLGRBBLFVBQ-JXMROGBWSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CCCCC(=O)C=CC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1CCCCC(=O)/C=C/C2=CC=C(C=C2)O)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
