3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
6.3671 -0.3721 -0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3486 1.0548 -1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7496 -1.6306 1.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8790 0.6762 1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6798 -1.7722 3.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4913 2.6405 -1.9270 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8067 0.3482 -0.5736 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5534 1.3180 0.4088 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2401 0.6120 -0.5349 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1995 -1.0992 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 1.1184 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4504 -0.3267 0.7551 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7125 -1.3442 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 1.5711 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 -0.6443 -0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0489 2.7366 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2458 0.5795 -2.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5726 2.9082 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 -0.5362 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 -1.3531 -1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 -0.2912 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 3.7880 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3081 -2.7230 -1.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3317 -1.9561 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7026 0.4898 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8346 0.5502 -0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 -0.8080 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 -3.7334 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2398 -3.2816 -3.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1240 0.8749 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8206 -0.4832 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6170 0.3583 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 -1.0249 2.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9566 1.7554 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2641 1.0374 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 1.1632 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7921 -1.8592 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8109 -1.3085 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 1.3955 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5123 1.8082 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1313 -0.4923 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 -2.3582 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1077 -1.3499 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0168 1.1040 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 1.8597 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2155 -1.3268 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 0.4502 -2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0112 1.5989 -2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7589 -0.1001 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4347 3.4515 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 3.5127 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0230 -0.7189 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 -1.5318 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8509 3.7023 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3496 4.7732 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3671 -2.5908 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9223 -2.2082 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0065 -2.7058 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4215 -2.0687 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6608 1.4962 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3223 0.5161 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7717 0.2484 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3306 -0.4969 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 -3.8618 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 -4.7135 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -3.4344 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2039 -3.4509 -3.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7015 -2.5894 -4.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7745 -4.2350 -3.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0393 1.5266 -2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2783 -2.1136 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3602 -0.7424 3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0486 1.6146 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1405 1.5402 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 63 1 0 0 0 0
2 26 1 0 0 0 0
2 70 1 0 0 0 0
3 27 1 0 0 0 0
3 71 1 0 0 0 0
4 32 1 0 0 0 0
4 74 1 0 0 0 0
5 33 2 0 0 0 0
6 34 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 17 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
27 31 2 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 2 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4,6-trihydroxy-5-[1-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde
4.2 InChl
InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3
4.3 InChlKey
OOAOETHJYYAVCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC(C1CCC(=C)C2C1(CCC(C2)C(C)(C)O)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)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
