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
-7.2124 -1.7202 0.3186 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4279 2.6361 0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3876 -2.9583 -0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4183 -2.2970 1.9484 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0502 1.0446 0.0617 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6972 -0.2307 -0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2852 -0.2825 -0.7474 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4992 0.6744 0.4686 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9286 0.1694 0.6071 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8810 1.4772 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 0.0501 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7778 0.0620 -0.8016 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3887 1.5407 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 1.4508 -0.3819 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5010 0.0335 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 1.9407 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9304 -0.6116 -1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6926 -1.7735 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7733 1.8463 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 2.2442 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5596 -0.4962 -1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0138 -1.1368 -0.1923 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4353 -1.1512 -0.0541 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8077 0.5576 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5466 -0.3791 1.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9782 -2.2420 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9103 1.4151 -0.3585 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9751 -1.0800 -0.0963 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4853 0.2530 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 2.5286 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2526 1.3226 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8629 -0.2350 2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9555 -2.4962 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5957 -2.1567 0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4940 -1.0422 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5383 -0.5484 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 0.7806 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5381 2.4523 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 -0.0657 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6273 2.3285 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8582 1.8395 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9882 2.8287 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 2.1661 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 -1.6439 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2246 0.0191 -2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7878 -1.9353 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -2.4630 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0910 1.1369 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 2.8213 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3691 2.1148 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8142 3.1879 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 2.4159 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1133 -0.9050 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2752 -0.7647 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1454 -1.1390 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2256 0.4005 -2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8298 0.2902 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 1.6275 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5554 -0.5164 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0308 -0.0782 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 -1.3662 1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3966 -3.0897 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7394 -2.6500 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2808 1.3366 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3110 -1.1993 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2566 0.3732 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5823 0.2832 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 2.3168 -2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8907 2.5812 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 3.5260 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0266 2.1552 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0101 1.6418 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3375 1.1678 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 -1.1881 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4787 0.5509 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9477 -0.2710 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 -2.5693 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 -2.6299 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4342 -3.3437 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5014 -2.4032 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3980 2.5908 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8029 -3.6689 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 80 1 0 0 0 0
2 27 1 0 0 0 0
2 81 1 0 0 0 0
3 34 1 0 0 0 0
3 82 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 13 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 21 2 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 27 1 0 0 0 0
14 30 1 0 0 0 0
15 22 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 21 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 26 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 28 1 0 0 0 0
23 33 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 29 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 34 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22+,23-,24-,27-,28-,29+,30+/m0/s1
4.3 InChlKey
IWVWTVWLRSUYNC-BDQDAIHRSA-N
4.4 Canonical SMILES
CC1C(CC(C2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)O)C(=O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O)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
