3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
4.4506 -2.2759 0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3344 2.0873 -0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 -2.4742 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1840 0.0567 -0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 3.1235 1.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 -2.4422 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3170 -1.5006 -0.2361 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5863 -3.2743 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7553 -0.5483 -1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1484 -3.7725 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9579 -3.1284 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9435 0.9347 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 -1.7407 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7353 1.6343 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 0.6133 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 1.5408 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4994 -0.6725 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4522 1.1262 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6293 -1.4761 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0253 0.8602 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9562 -0.1813 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8708 2.7644 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 2.6639 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7598 3.2939 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0519 2.3079 -2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2155 0.4797 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 -3.1348 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 -1.8576 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 -0.9370 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6291 -2.7225 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2372 -4.1474 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0340 -0.5807 -2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7082 -0.8925 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 -4.8463 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1048 -3.6871 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6382 -3.0997 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8263 -3.7979 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2725 1.5094 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7568 0.9677 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 -0.8514 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 0.2919 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8462 3.2217 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 -1.6568 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8997 4.1651 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3294 -2.1114 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2073 3.8997 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 2.1780 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3307 3.3366 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 1.6303 -2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9641 1.4464 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3818 -0.2643 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1382 0.5915 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 43 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 45 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 22 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
24 44 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9R)-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,9,15-triol
4.2 InChl
InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1
4.3 InChlKey
SBGBAZQAEOWGFT-OAHLLOKOSA-N
4.4 Canonical SMILES
COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)O
4.5 lsomeric SMILES
COC1=C2C=C(CCCC[C@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O
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
