3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
0.1708 -1.9760 -0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3064 1.7048 -0.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5395 -2.6320 1.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 -4.4667 0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4947 1.1989 0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 0.2234 -1.1109 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6236 -1.2527 -1.6260 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5809 0.9224 -1.0496 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8736 1.0222 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9061 -2.1261 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 -0.0385 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0844 -1.3165 -3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -1.3963 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6673 2.1378 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5838 2.2461 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 -2.1288 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 0.4096 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4167 -1.5620 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3440 1.7219 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -2.2590 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 -1.7895 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 -0.0216 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3388 3.4389 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 2.2641 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 -0.4554 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2694 0.7426 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 -1.7870 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2404 -2.1508 2.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6526 -2.2468 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 2.4128 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 4.6499 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8346 3.4750 1.7716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 -3.6674 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 4.6680 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2630 0.0349 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 0.1552 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8899 1.1471 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3815 1.4648 -2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 0.3363 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 -3.1773 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3474 -1.8514 -2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 -0.8963 -3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 -0.7944 -3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2112 -2.3595 -3.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4491 2.4915 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0561 3.0195 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9951 -2.3754 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1927 -1.5309 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 0.3578 2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7724 0.1580 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 3.4422 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9896 1.3519 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6188 0.3440 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 -3.2337 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3843 -1.7032 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1285 -1.9713 3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5289 -2.1480 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9238 -1.8029 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4805 -3.3186 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 1.9153 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6741 2.4416 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 3.4583 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1527 5.5788 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 3.4885 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9980 -4.0177 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2657 1.8304 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 5.6106 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0932 -0.6865 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 -2.1342 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 66 1 0 0 0 0
3 27 1 0 0 0 0
3 69 1 0 0 0 0
4 33 2 0 0 0 0
5 35 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 36 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 16 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 20 2 0 0 0 0
14 19 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 23 2 0 0 0 0
15 24 1 0 0 0 0
16 21 2 0 0 0 0
16 47 1 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 26 2 0 0 0 0
19 30 1 0 0 0 0
20 27 1 0 0 0 0
20 33 1 0 0 0 0
21 48 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 31 1 0 0 0 0
23 51 1 0 0 0 0
24 32 2 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 35 1 0 0 0 0
26 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 34 2 0 0 0 0
31 63 1 0 0 0 0
32 34 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4E,8E,11S,19S)-15,17-dihydroxy-4,7,7,11-tetramethyl-19-phenyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-14,16-dicarbaldehyde
4.2 InChl
InChI=1S/C30H34O5/c1-19-11-12-23-24(20-9-6-5-7-10-20)25-27(34)21(17-31)26(33)22(18-32)28(25)35-30(23,4)15-8-14-29(2,3)16-13-19/h5-10,13-14,17-18,23-24,33-34H,11-12,15-16H2,1-4H3/b14-8+,19-13+/t23-,24-,30+/m1/s1
4.3 InChlKey
SCJBVAONMYLOHE-LUGVMUTJSA-N
4.4 Canonical SMILES
CC1=CCC(C=CCC2(C(CC1)C(C3=C(C(=C(C(=C3O2)C=O)O)C=O)O)C4=CC=CC=C4)C)(C)C
4.5 lsomeric SMILES
C/C/1=C\CC(/C=C/C[C@]2([C@H](CC1)[C@H](C3=C(C(=C(C(=C3O2)C=O)O)C=O)O)C4=CC=CC=C4)C)(C)C
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
