3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-0.1152 -0.1841 0.5715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 0.6332 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 -4.1844 0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0304 -0.0258 -1.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4413 1.1244 -1.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4639 2.7143 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1688 -0.9990 0.0433 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0612 -2.4145 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1468 -0.6318 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 -2.0052 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 0.3045 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2772 -2.9795 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4937 -0.3656 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 -2.4685 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 -0.2034 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1110 1.7680 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6918 -1.5598 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1781 2.5642 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3648 0.0921 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9823 -3.9017 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8395 -0.2427 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 2.3219 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4862 2.0056 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5818 0.6728 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0563 0.3379 2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1732 4.0664 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 0.7957 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 1.0603 -2.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6640 1.7047 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0504 -1.0324 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8507 -3.0492 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 -2.4530 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6925 -1.8829 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8455 -4.5082 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3883 -4.2972 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0311 -4.0286 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 -0.5794 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 1.7468 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0344 2.3174 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9137 3.3478 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3231 0.4362 3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5352 4.3523 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1832 4.5034 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8158 4.5416 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8540 1.2361 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0343 0.7755 -3.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4056 1.2854 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9520 1.9497 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2238 2.0076 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4878 2.6119 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2846 0.9762 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 12 2 0 0 0 0
4 19 1 0 0 0 0
4 28 1 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 23 2 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 33 1 0 0 0 0
18 23 1 0 0 0 0
18 26 1 0 0 0 0
19 24 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 25 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
24 27 2 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(2,3-dimethoxyphenyl)-5,9,10-trimethyl-2,3-dihydropyrano[2,3-h]chromene-4,8-dione
4.2 InChl
InChI=1S/C23H22O6/c1-11-9-18-20(12(2)13(3)23(25)29-18)22-19(11)15(24)10-17(28-22)14-7-6-8-16(26-4)21(14)27-5/h6-9,17H,10H2,1-5H3/t17-/m0/s1
4.3 InChlKey
JWBYAOQDZLEFDK-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C(C(=O)O2)C)C)C3=C1C(=O)C[C@H](O3)C4=C(C(=CC=C4)OC)OC
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
