3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
0.8593 2.5415 -1.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6477 1.1306 -0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 -0.9105 -0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0075 -0.7688 0.4263 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1992 0.4937 -0.0798 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7667 0.5607 -0.3237 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4562 -0.5614 0.5366 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3367 -1.9506 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2835 0.3100 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7530 0.3351 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8682 -1.1177 -0.6335 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7510 -2.1401 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 -1.9458 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 -2.0522 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 -0.5734 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2857 1.9577 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 -1.4094 -1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3737 1.5328 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9131 1.0936 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0005 -0.3263 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4172 -1.1096 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1002 1.3595 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 0.4517 -1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4557 1.1111 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6459 1.9517 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9781 -0.3349 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5383 0.8639 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5238 -1.6598 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 -1.4370 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5930 -1.1053 1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0003 1.9614 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 1.7480 2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0977 0.8108 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 -0.3114 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9445 -2.9611 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 -1.7739 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 0.8648 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 -2.7730 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 -2.7067 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3136 -2.6914 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9849 -2.2832 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6878 -3.0639 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5799 -1.7284 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5768 2.4060 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3295 2.6612 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 -1.4738 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 -2.4243 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 -0.7708 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5806 0.6699 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5384 2.1265 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7113 0.7216 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 -0.4328 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3377 -0.9349 2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7917 -2.1408 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8411 -0.6845 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 2.1361 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 -0.5779 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4438 0.9808 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 0.8909 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5329 1.7942 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1356 2.9232 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0740 -0.3358 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7282 -0.8702 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 -1.6525 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8794 -2.6894 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9982 -1.0527 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7175 -1.4224 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3213 -2.4863 -0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3383 -1.0806 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6883 -1.0530 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2376 -0.5141 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3084 -2.1483 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0959 1.9857 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6462 2.9962 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6950 1.5830 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5811 2.7770 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0393 1.7738 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5912 1.1848 2.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 27 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 37 1 0 0 0 0
10 22 2 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 38 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 42 1 0 0 0 0
14 43 1 0 0 0 0
15 27 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 25 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 26 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
25 27 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
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 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
4.2 InChl
InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22,24H,9-16,18H2,1-8H3/t20-,22-,24+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
XQIVDOSRZQSWFL-QKMNFNRLSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]1CC(CC2)(C)C)C
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
