3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-3.3488 1.9357 -1.5213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6049 -2.3806 0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1691 -1.9475 -0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 2.1082 -1.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0011 1.8731 -0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5589 1.9457 1.2705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7179 0.6883 -0.3496 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3560 -0.7126 -0.0221 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9095 -0.9258 -0.3145 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7562 0.7538 0.3527 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6901 0.2929 0.2965 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6499 1.8098 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6395 -0.4228 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 1.6705 -0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1695 -0.1790 -0.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4726 2.0812 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4416 -1.8563 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7953 1.0689 0.3968 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2612 0.1681 0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3679 -2.2371 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 2.2281 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 0.9029 -1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0352 -1.5869 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1151 -1.4637 -0.2409 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2185 -1.1476 -1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6570 0.6553 1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7393 -1.2863 0.5440 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6673 -2.1245 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 0.6536 1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 -1.1201 0.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6361 -0.3609 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 0.7490 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 1.7180 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7985 0.9941 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 -2.1989 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5024 -2.3466 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3327 -0.7827 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4344 0.2612 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 2.7865 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 1.8370 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6767 2.4537 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 0.0811 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6342 2.1688 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 2.9377 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6440 -2.7642 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 -2.1029 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4645 -3.0619 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6040 -2.5739 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6526 2.3226 1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 3.2049 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 1.9411 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 0.7026 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 0.2688 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6142 -2.4346 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2225 -1.5480 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 -1.8810 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1721 -0.2432 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0598 -0.1867 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6323 0.5022 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2406 1.5689 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6215 -1.2656 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0443 -3.1386 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4460 -1.6961 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7846 0.2229 2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9247 1.5313 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 -0.5040 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6075 0.1438 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6087 -1.0632 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0213 0.5863 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5666 0.2873 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7928 1.8309 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4652 0.6954 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0040 2.8251 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5258 -3.2243 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 -2.2866 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 -1.6684 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1163 -3.0821 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6293 -2.8417 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5011 -2.0465 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 -1.8985 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4710 -2.8376 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8831 2.5303 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 73 1 0 0 0 0
2 24 1 0 0 0 0
2 80 1 0 0 0 0
3 27 1 0 0 0 0
3 81 1 0 0 0 0
4 33 1 0 0 0 0
4 82 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 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 23 2 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 24 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 23 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 29 1 0 0 0 0
18 33 1 0 0 0 0
19 27 1 0 0 0 0
19 32 1 0 0 0 0
19 34 1 0 0 0 0
20 28 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
24 30 1 0 0 0 0
24 35 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 31 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 36 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
34 72 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8R,8aR,9S,10S,12aR,14bS)-9-formyl-1,8,10-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,19-23,32-33,36H,8-15H2,1-6H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1
4.3 InChlKey
NBJMEEGTJUXGLI-UHVFENMYSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C=O)O)C)O)C)C2C1(C)O)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O
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
