3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
6.6747 1.3220 -0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2565 0.5119 0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5980 -0.8418 -0.4131 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8111 0.6785 -0.2673 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6740 0.3812 0.3143 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1901 0.1671 -0.1396 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5653 -0.5506 0.3489 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8527 -0.9120 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7794 -1.2685 0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4200 1.7526 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 1.4951 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 -1.9967 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9693 -1.8832 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1322 -0.4959 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3022 1.9760 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 1.2790 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8488 -2.1333 1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 -2.0692 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1667 -1.2080 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4825 -1.0249 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6013 1.1566 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1226 0.8458 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5955 0.8423 1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1527 -0.2740 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 1.9454 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6021 0.9636 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9381 -1.9963 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 -1.1833 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6948 -1.1848 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7113 1.5506 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4584 2.1548 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 0.4897 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 0.2921 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3448 -0.5076 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7919 2.2281 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5331 2.5101 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 2.4445 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2432 1.2518 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1391 -2.9642 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3488 -2.0448 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 -2.7154 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1443 -2.0318 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 2.1987 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1869 2.8385 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1379 1.2628 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7493 2.2645 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 -3.1795 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8957 -1.8420 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9085 -3.0170 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0535 -0.8798 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6060 -2.2128 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 -0.1014 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 -1.3877 -2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -1.7720 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4595 1.5628 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1351 1.2282 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 -0.0897 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5816 0.7931 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9260 1.8811 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2212 0.2295 2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4468 -0.7171 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0767 -0.2508 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7410 1.6643 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1747 2.9455 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5997 -1.4519 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 -2.1079 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3598 -2.9992 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4519 -0.7137 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5076 -2.2448 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8655 -1.1126 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3049 -0.7485 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7867 -1.0916 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4748 -2.2575 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 2.5634 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1474 0.8716 -2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7546 1.5302 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0914 3.1804 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5044 2.1351 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4396 1.9175 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 34 1 0 0 0 0
8 18 2 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 26 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 25 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1
4.3 InChlKey
DBCAVZSSFGIHQZ-YLAYQGCQSA-N
4.4 Canonical SMILES
CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)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
