3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
1.9575 1.4141 0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1009 1.2119 1.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2758 1.6434 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2019 0.5117 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4043 -1.5634 -0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 -0.9400 -0.2068 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3226 -0.4058 0.2694 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1055 0.2354 0.0319 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8100 0.8983 -0.4268 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6123 -0.1316 -0.1330 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6796 1.5270 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5239 -2.1378 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2818 1.9801 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4654 -1.4315 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9431 -1.3755 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9891 -2.5436 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0239 -1.4392 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 0.5497 0.5537 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6375 -0.8236 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 0.8014 -1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 -0.3139 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4323 1.0011 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 0.4075 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8717 1.2787 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2430 -0.3544 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1715 -0.1280 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 0.4776 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3755 2.3415 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7197 1.3991 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3632 -1.8854 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -3.0177 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 2.8878 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3241 2.2920 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 -1.7422 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 -2.3389 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 -1.7085 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9203 -1.1387 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2265 -3.3333 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 -2.9870 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 -0.6354 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 -2.1603 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0880 -1.9671 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 -0.6948 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 -1.5421 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5922 -0.1638 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8838 1.5761 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2957 0.9421 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6578 -1.1909 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8581 0.5586 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1775 -0.4528 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2557 1.3848 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5318 -0.1449 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 2.2101 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6611 0.6618 2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2043 1.5764 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6195 1.9441 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0337 0.0494 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
2 56 1 0 0 0 0
3 22 2 0 0 0 0
4 25 1 0 0 0 0
4 57 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,6aR,7R,10aS,10bR)-3-(carboxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
4.2 InChl
InChI=1S/C20H32O5/c1-17(12-15(21)22)10-6-14-18(2)8-5-9-19(3,16(23)24)13(18)7-11-20(14,4)25-17/h13-14H,5-12H2,1-4H3,(H,21,22)(H,23,24)/t13-,14-,17+,18+,19-,20-/m1/s1
4.3 InChlKey
DIOJOCARQQZEDG-PGTOZNMBSA-N
4.4 Canonical SMILES
C[C@]1(CC[C@@H]2[C@]3(CCC[C@@]([C@@H]3CC[C@]2(O1)C)(C)C(=O)O)C)CC(=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
