3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.5965 2.6891 -0.2646 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.8010 -0.3090 -1.4371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4205 -1.5508 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1009 1.4172 -1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0727 -1.3254 2.1394 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 -3.0477 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3225 0.4347 -1.0037 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5186 0.2392 -0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0421 -1.1410 -0.5492 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6769 1.4782 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -1.4329 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8099 1.6040 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7789 -1.9692 0.1354 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9999 2.9020 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8140 -3.4910 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0493 3.1476 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0797 2.0096 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9144 1.6718 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 -1.2510 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9139 0.6151 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6322 -0.7610 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5686 -1.7131 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1639 1.0123 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1028 0.0657 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8057 -1.2943 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3340 0.3044 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5456 -2.0048 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3440 2.3458 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0556 1.4934 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6882 -2.1607 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 -0.5371 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 0.7499 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 1.5483 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1234 -1.5508 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4287 2.8969 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6915 3.7507 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4174 -3.9429 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8309 -3.8593 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1812 -3.8446 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4587 4.0526 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 3.3344 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 1.3115 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 2.5933 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5383 -2.0290 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 -3.5432 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8288 -0.3611 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 22 1 0 0 0 0
6 45 1 0 0 0 0
7 24 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 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 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 25 2 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,6S,8R)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
4.2 InChl
InChI=1S/C18H21ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h8-9,14-15,21-22H,2-7H2,1H3/t9-,14-,15+/m1/s1
4.3 InChlKey
ZGZOBNGYHLFQFW-ZWZTZDBGSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]2[C@H](O2)CCCCC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
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
