3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-4.6219 -1.8061 0.1193 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9404 1.0710 -0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 -3.7377 -0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6645 -2.0332 -0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 3.6280 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5886 4.2427 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8917 0.5158 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0636 -0.4464 -0.1286 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7602 -0.4370 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 -1.7356 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8655 0.9567 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9126 1.7426 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 -0.2190 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3639 -0.2164 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -1.3291 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 -2.8446 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 -2.6355 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8847 -1.1059 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3468 0.2892 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 1.2986 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7020 0.5997 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8201 2.6308 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 -0.4230 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1111 1.9323 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1721 2.9462 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1085 -1.1809 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2971 -1.6985 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3721 4.0035 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4958 -1.5626 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 -2.4458 2.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2874 -0.3915 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9007 0.1006 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 1.5141 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7115 1.6115 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0944 2.4342 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 1.4592 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8497 2.2989 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2503 -0.4263 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1347 -0.9054 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7277 0.8068 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8704 -3.8453 -0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5062 -1.1057 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6680 0.0895 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1626 2.1914 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6344 -3.4815 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 -1.3247 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5542 4.2709 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1319 4.7897 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5272 4.3955 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 3.1521 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1797 -0.8053 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0362 -2.5150 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2519 -1.3026 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8874 -3.4689 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3452 -1.9442 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6679 -2.5040 2.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 45 1 0 0 0 0
4 18 2 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 25 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
18 19 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 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
26 27 2 0 0 0 0
26 46 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,9-dihydroxy-10-methoxy-1,1,2-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[2,3-c]xanthen-6-one
4.2 InChl
InChI=1S/C24H26O6/c1-11(2)7-8-13-9-15(26)21(28-6)23-17(13)20(27)18-14(25)10-16-19(22(18)30-23)24(4,5)12(3)29-16/h7,9-10,12,25-26H,8H2,1-6H3
4.3 InChlKey
DNRJSJQWXWNVSH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C2=C(O1)C=C(C3=C2OC4=C(C3=O)C(=CC(=C4OC)O)CC=C(C)C)O)(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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 海棠果 |
Kalofilum |
Calophyllum inophyllum |
7. 相关靶点
8. 相关疾病
