3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
0.2221 0.5337 -2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0392 2.4149 -1.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4230 2.6804 0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 1.7957 1.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 -3.1389 -0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3367 0.2756 -0.3627 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5123 -0.8921 0.2887 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9788 -0.7786 -0.2208 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5367 0.5402 0.4133 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3769 1.2552 -1.0836 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8121 1.7456 -0.2273 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4372 -0.3040 -1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1853 -2.2717 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3824 -1.0061 -0.3242 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9257 -0.6420 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0987 0.6478 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 0.8607 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 -2.2586 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 -1.9993 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 0.0625 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6279 -0.6273 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0457 -1.8236 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 1.8312 1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 0.7595 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5682 0.3392 1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4979 -0.7504 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 0.5288 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4813 2.3085 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0463 -0.9805 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9647 0.5042 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 -3.0002 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9636 -2.6584 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3445 -1.2489 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 -0.6400 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4115 -1.4991 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 -3.1463 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9632 -2.3775 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5644 -0.5786 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 3.1266 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 -2.7094 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4058 2.7866 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2713 1.8395 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7627 1.7951 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 1.4839 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7063 1.0812 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 -0.2043 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2163 2.9444 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4697 -0.2621 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5510 1.1638 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 11 1 0 0 0 0
3 47 1 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 18 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
14 20 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 20 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 22 1 0 0 0 0
20 25 2 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5R,8S,9S,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,15-dione
4.2 InChl
InChI=1S/C20H24O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14,16,23-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,16+,18-,19+,20-/m1/s1
4.3 InChlKey
RTIKCEKESDRWAE-UJVKWQRCSA-N
4.4 Canonical SMILES
CC1(C=CC(=O)C23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)C
4.5 lsomeric SMILES
CC1(C=CC(=O)[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)C
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
