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
-5.4556 2.3764 -1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3446 -2.5790 -0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 3.4363 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9980 2.1245 -1.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1354 -1.0207 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7944 0.2785 0.5764 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3723 0.2542 0.7959 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3908 -0.6437 -0.4836 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0159 -0.1959 -0.5686 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9764 -1.5453 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 -0.0321 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4899 -1.5830 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6828 -0.1186 0.7837 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5737 -0.0097 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 -1.4778 0.2809 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1149 -1.8916 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 0.8071 1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8502 1.7061 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6452 -1.8044 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -2.1651 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4988 0.6138 1.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9446 1.4551 -0.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7909 -0.6389 1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4034 0.4439 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3683 1.9009 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3184 1.1149 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8127 -1.4315 0.2193 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8544 1.1162 0.1021 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3720 -0.1992 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2933 -0.9707 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1338 -0.3466 -2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8727 -2.5998 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4210 1.3759 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 2.2497 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 1.0470 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6141 0.4965 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 -2.5496 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 -0.9227 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7409 -2.3617 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 -1.8928 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9606 -0.0483 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8610 -2.8043 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 -2.0687 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1739 1.8814 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3041 0.3394 2.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 2.4065 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5155 2.0091 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9545 -1.0611 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 -2.7660 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 -2.4299 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7159 -3.0992 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5194 -1.9179 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0683 1.0435 2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0358 1.5659 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9953 -0.7472 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6243 -0.2233 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0754 -1.6511 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2586 0.2061 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 0.5481 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1289 1.4370 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8695 1.3894 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5725 2.9696 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9826 1.1891 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9402 2.0228 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 -1.4588 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4702 -0.2271 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1335 -0.2661 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3711 -0.9764 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2210 -0.6918 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9552 -2.0051 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5819 0.1854 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0740 -1.4177 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1881 -0.0585 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3625 -2.4387 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1870 -3.5824 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7998 -2.6488 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1815 0.5720 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 2.3030 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5129 1.4716 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7849 3.2606 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3142 -2.5304 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1329 4.1868 -0.8829 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 23 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 21 2 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 26 1 0 0 0 0
13 41 1 0 0 0 0
14 22 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 27 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 25 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 25 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 28 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 33 1 0 0 0 0
28 34 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
(2S,4S,4aR,6aR,6aS,6bR,8aR,10R,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22+,23-,26-,27+,28-,29+,30+/m0/s1
4.3 InChlKey
JTBGJQZJEYVBJZ-SXKKXCELSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)O)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)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
