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
0.3133 -0.6226 -1.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 0.4342 2.4295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 -3.6416 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 -3.7450 -2.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7703 -3.0213 2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7234 1.0597 0.0132 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8021 0.2674 -1.3484 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7399 1.2715 0.5191 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5235 2.3874 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0607 -0.6584 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -0.0497 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8460 1.2017 -2.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -0.9136 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0549 2.2881 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 2.4334 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2469 -1.6444 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4291 -0.4049 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8313 -1.6345 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 1.5778 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9042 -2.1125 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3807 -2.0324 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1102 -0.1073 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3065 2.2422 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 3.6871 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 -1.6111 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5056 0.5595 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8587 -2.4645 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7117 -2.3793 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -2.1231 -1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 2.1259 2.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 3.3050 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2169 4.7498 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6418 -3.0086 -1.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9886 4.5587 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 -1.9744 2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1579 0.3972 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6077 1.4967 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2131 2.9266 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2496 3.0478 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9565 -1.2605 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9525 -0.0524 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0062 1.8835 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 1.7978 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 0.6232 -3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4172 1.8736 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4496 3.3136 0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 -2.1321 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 -2.7826 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1965 0.0507 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8230 0.3968 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 1.2883 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9044 3.8520 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8601 0.1652 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6139 -3.4672 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4367 -2.1239 2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7722 -2.1348 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3366 -1.9281 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -1.6202 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1095 -3.2015 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 1.9028 2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7671 1.7014 3.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3329 3.2114 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6326 3.1572 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1842 5.7255 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -2.9688 -2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4863 1.3496 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5546 5.3862 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 -1.2699 3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 -4.1935 -0.6142 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,4Z,8Z,11S,19R)-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-IVEIYSBKSA-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
