3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-0.1868 2.8677 0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8341 -1.7232 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 2.4901 0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2166 -3.3184 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2202 1.5798 -0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 0.6318 -0.3952 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4813 -0.5991 0.2609 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0496 -0.5644 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3355 1.9276 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5245 0.8022 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8604 2.0038 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2284 0.4622 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8684 0.7102 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 -1.8966 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 -1.6523 1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6925 -0.8339 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3328 -0.8446 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -2.0006 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6184 1.5745 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7075 -0.9649 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5185 0.1366 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9905 1.4139 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9236 -0.2841 0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5561 -2.1589 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8800 0.2406 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2191 -0.5552 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0275 2.0227 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9867 2.8167 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6136 0.8944 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3132 0.8512 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1972 2.0998 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 2.9171 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 1.4663 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 -0.2362 -2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8626 1.0006 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 -2.7711 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3934 -2.6639 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1496 -1.5615 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6818 -1.5630 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3033 -1.7469 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7773 -0.9639 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 -0.0154 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1064 -2.9392 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2627 -0.0473 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9379 3.4652 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7993 -0.3550 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4453 0.2036 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6768 2.1918 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8364 1.8887 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 45 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 22 1 0 0 0 0
3 48 1 0 0 0 0
4 24 2 0 0 0 0
5 25 1 0 0 0 0
5 49 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 19 2 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 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 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,5aS,9aS)-10,11-dihydroxy-1-(hydroxymethyl)-6,6,9a-trimethyl-5a,7,8,9-tetrahydro-1H-naphtho[1,2-g][2]benzofuran-3-one
4.2 InChl
InChI=1S/C20H24O5/c1-19(2)7-4-8-20(3)12(19)6-5-10-13-14(11(9-21)25-18(13)24)16(22)17(23)15(10)20/h5-6,11-12,21-23H,4,7-9H2,1-3H3/t11-,12+,20+/m1/s1
4.3 InChlKey
NEGOZOQQFHWGTN-JGRMJRGVSA-N
4.4 Canonical SMILES
C[C@]12CCCC([C@@H]1C=CC3=C4C(=C(C(=C23)O)O)[C@H](OC4=O)CO)(C)C
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
