3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.2467 -1.0677 2.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0517 1.0020 -2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3776 -1.6283 -1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 2.4860 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 -2.2292 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5893 0.3304 -0.6064 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2258 0.4571 0.4076 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7924 0.2356 -0.2014 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1030 1.2298 1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1767 -0.4912 0.7959 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5158 0.1371 2.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0343 -0.0608 2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7879 -0.8013 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1736 1.0929 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 -0.5313 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6114 -0.2732 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8261 -1.4851 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2220 0.4426 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5304 -0.9544 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4186 -1.3610 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 1.0173 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4762 1.2202 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 -1.1582 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2833 0.1325 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1309 1.6811 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 3.5411 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9139 -3.5139 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8744 0.5497 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 1.2360 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4679 2.1200 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0853 1.5439 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0487 -1.5664 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6504 0.3597 3.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 0.8641 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 -0.8430 2.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9554 2.1062 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1852 -0.6360 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4166 -0.0051 -2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 -1.5362 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2240 -2.3676 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9561 -2.3417 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 1.8318 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7394 0.9995 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7766 2.5151 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7680 2.0920 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 3.6270 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7415 3.4482 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6560 4.4756 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 -3.7749 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -3.5957 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 -4.2463 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9533 0.6902 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3667 1.4500 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5726 -0.3159 -2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 18 1 0 0 0 0
2 25 1 0 0 0 0
3 19 2 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 2 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 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,8S,10S,11R)-3-methoxy-11-methyl-10-(3,4,5-trimethoxyphenyl)-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one
4.2 InChl
InChI=1S/C22H26O6/c1-12-15(13-6-17(24-2)21(27-5)18(7-13)25-3)8-14-10-22(12)11-19(26-4)16(23)9-20(22)28-14/h6-7,9,11-12,14-15H,8,10H2,1-5H3/t12-,14+,15+,22-/m1/s1
4.3 InChlKey
JXWKCIXVIBYKKR-IRJBIMHASA-N
4.4 Canonical SMILES
CC1C(CC2CC13C=C(C(=O)C=C3O2)OC)C4=CC(=C(C(=C4)OC)OC)OC
4.5 lsomeric SMILES
C[C@@H]1[C@H](C[C@H]2C[C@@]13C=C(C(=O)C=C3O2)OC)C4=CC(=C(C(=C4)OC)OC)OC
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
