3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 40 0 1 0 0 0 0 0999 V2000
-3.8048 -0.7264 -1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8024 -2.2735 1.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 2.2427 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2779 3.0605 0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8147 -2.8415 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 2.3058 0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0228 -0.0411 -0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4508 -1.4204 -0.1629 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9905 -1.6512 0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1427 1.1229 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1447 -0.4025 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4717 0.0631 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6770 0.9007 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2486 -0.4814 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 0.6478 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 2.0408 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 1.9170 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1390 -1.6743 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4761 0.2244 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5281 -1.1756 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6537 0.9520 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 -1.8898 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8667 0.2532 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 -1.1534 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0583 -2.2758 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6490 -2.3470 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5928 0.2774 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9450 0.8718 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 -0.8585 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 3.0349 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 -1.6166 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7245 -2.9728 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6842 3.8298 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8086 0.7972 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8496 -1.6695 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 2.6657 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 31 1 0 0 0 0
3 10 2 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 18 2 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 32 1 0 0 0 0
23 24 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,6S)-3,10,13-trihydroxy-6-methyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,17]octadeca-1,8,10,12(17),13,15-hexaene-7,18-dione
4.2 InChl
InChI=1S/C18H12O6/c1-18-16(23)7-5-9(20)12-10-6(3-2-4-8(10)19)14(21)13(12)11(7)15(22)17(18)24-18/h2-5,15,17,19-20,22H,1H3/t15-,17+,18-/m1/s1
4.3 InChlKey
CXDDSWUAYSPFRJ-BPQIPLTHSA-N
4.4 Canonical SMILES
C[C@@]12[C@@H](O1)[C@@H](C3=C4C(=C(C=C3C2=O)O)C5=C(C4=O)C=CC=C5O)O
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
