3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-5.7807 0.4596 2.9792 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 -0.9899 -0.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 1.3985 -1.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 -3.1171 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 1.6865 0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2680 2.9530 0.6076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1889 -0.6993 -0.3116 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4277 0.8328 -0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6630 1.1819 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 -0.8912 -1.0404 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2174 -1.4816 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 0.2741 2.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3391 1.6690 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4665 -1.2142 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2602 -1.3212 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0148 1.4535 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 -0.0070 -2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 2.6529 1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0273 1.0987 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5501 -0.6527 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 -0.5017 -3.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8137 -0.8592 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5080 0.3456 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 -1.9349 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 0.4549 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6088 -1.8108 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3114 -0.6066 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6095 -0.4228 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2969 1.4981 -2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9390 -4.0811 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6711 1.8854 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 0.7467 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5590 1.1473 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7364 -1.9411 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 -1.2000 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1254 -2.5586 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7668 0.5803 2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4192 2.7376 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1699 1.4326 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 -1.6076 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3915 -1.7689 2.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3989 -0.7511 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2375 -1.4278 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9669 -2.3368 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 1.9016 -1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0494 1.9962 -3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6620 3.3685 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 2.8361 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3029 2.8926 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0317 1.6605 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3362 0.0764 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8221 1.5281 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5612 -1.3038 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 0.3847 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6716 -0.0884 3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2498 -1.5580 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4090 0.1392 -4.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0240 -2.6561 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0506 -1.2471 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 2.3787 -2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9441 0.6138 -3.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 1.6188 -2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3276 -4.9639 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9929 -4.3768 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6607 -3.6839 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2148 0.8914 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 55 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 23 1 0 0 0 0
3 29 1 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 25 1 0 0 0 0
5 31 1 0 0 0 0
6 31 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 2 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
28 32 2 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 32 1 0 0 0 0
32 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[[(1R,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-6,8-dimethoxychromen-2-one
4.2 InChl
InChI=1S/C26H34O6/c1-15-7-9-19-25(2,3)20(27)11-12-26(19,4)17(15)14-31-23-18(29-5)13-16-8-10-21(28)32-22(16)24(23)30-6/h8,10,13,17,19-20,27H,1,7,9,11-12,14H2,2-6H3/t17-,19+,20+,26-/m1/s1
4.3 InChlKey
QISGCNZPAGFKFT-YMIBRCGYSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@H]2COC3=C(C=C4C=CC(=O)OC4=C3OC)OC)(C)C)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
