3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
1.4418 2.9948 0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 -1.8271 0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7543 -1.7794 1.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 3.9933 1.5242 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 -2.4145 -1.2851 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0367 -0.0266 -0.9891 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 0.4863 1.6705 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1252 0.5864 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 1.8187 2.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 -0.0112 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6801 1.8218 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 -0.5431 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 -0.4154 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 0.8337 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 3.0200 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 1.9555 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6272 -2.8770 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2403 -3.0733 0.5621 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0669 0.7557 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 -1.2352 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5489 -1.9658 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 -0.9250 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8868 -1.4152 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4314 -0.4925 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1418 0.2989 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2627 -1.6921 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5592 -1.6681 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7877 2.6179 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0016 1.9024 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5584 0.9497 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6148 2.0932 -2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2269 0.4109 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 -4.1061 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3131 2.0560 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5045 -1.6442 -2.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1104 -0.4829 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2597 -0.2310 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7214 1.8216 2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0114 1.9683 3.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7867 2.9437 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5300 -2.4825 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1106 -3.8592 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 -3.4225 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6169 1.7021 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8278 -1.8448 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5870 -2.2783 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3636 -2.1049 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2108 -2.3891 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3880 -0.1726 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7995 -0.3360 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 0.9102 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 -2.6482 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6335 3.6853 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7016 2.5474 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8795 2.3130 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1453 2.0722 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 0.0443 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4918 2.7483 -3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8653 1.1009 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4606 -4.2754 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -5.0651 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 -3.7561 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0205 2.9811 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1143 -2.4695 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 -0.7088 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6478 -2.3226 -3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3403 -2.0929 -3.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9082 0.4988 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9624 -0.9191 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4097 -0.3268 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 12 1 0 0 0 0
3 64 1 0 0 0 0
4 15 2 0 0 0 0
5 27 2 0 0 0 0
6 32 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 37 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 19 2 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 33 1 0 0 0 0
18 43 1 0 0 0 0
19 25 1 0 0 0 0
19 44 1 0 0 0 0
20 26 2 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 48 1 0 0 0 0
24 32 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 32 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 34 2 3 0 0 0
30 57 1 0 0 0 0
31 34 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,20R)-22-hydroxy-4-methyl-20-(4-propan-2-ylphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
4.2 InChl
InChI=1S/C30H34O6/c1-18(2)20-12-14-21(15-13-20)24-17-26(32)36-25-16-22-9-5-4-6-10-23(31)11-7-8-19(3)35-30(34)27(22)29(33)28(24)25/h5,9,12-16,18-19,24,33H,4,6-8,10-11,17H2,1-3H3/t19-,24+/m0/s1
4.3 InChlKey
SBDJBSCAMUHVMW-YADARESESA-N
4.4 Canonical SMILES
C[C@H]1CCCC(=O)CCCC=CC2=CC3=C([C@H](CC(=O)O3)C4=CC=C(C=C4)C(C)C)C(=C2C(=O)O1)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
