3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-6.8817 -1.4972 0.8006 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9772 3.0483 -0.5808 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 1.7667 -2.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8937 0.8565 0.1328 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6356 -0.3974 -0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5627 0.3576 0.6922 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1987 -0.2826 -0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8768 0.3429 0.5296 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7550 1.4922 1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 -0.3926 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8494 -0.4778 -0.4089 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5254 0.8249 0.0817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3816 1.5684 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2284 1.6870 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8271 -0.9801 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 1.3152 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7783 -1.7260 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6789 1.9598 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6592 -0.9779 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4204 0.4022 0.4073 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4155 -0.6454 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 -1.7371 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5533 0.5028 -2.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0529 0.6555 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8589 -1.8889 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3014 -1.7972 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4665 -0.5976 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9368 -1.0188 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 1.9031 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1034 1.0062 1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4531 -2.2105 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1971 -3.0624 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 -1.1606 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6670 -0.3388 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3350 2.4598 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7443 0.8720 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1715 -0.6284 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 2.4414 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9792 1.8828 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 2.1170 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3463 2.4236 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0188 -0.4237 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 -2.0151 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 2.2463 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 0.5911 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4432 -2.3457 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3829 -2.1975 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 1.6786 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3447 2.9047 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5922 2.2147 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2266 -1.4917 -2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7209 1.0048 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3725 -0.8538 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0131 -1.6142 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 -0.2611 2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8934 -2.6310 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9372 -1.7264 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 1.5719 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6131 0.4238 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 0.1265 -2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4849 1.5235 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5343 0.6381 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6137 -2.8449 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6946 -1.4155 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5619 -0.6664 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1662 -0.4848 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7847 0.5024 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1932 0.9130 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8857 2.0741 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2617 -1.4242 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5397 -2.3404 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0317 -3.1399 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2809 -3.1992 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7698 -4.0014 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 -2.8922 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8855 3.7592 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 2 0 0 0 0
2 29 1 0 0 0 0
2 76 1 0 0 0 0
3 29 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 19 2 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 26 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
20 28 1 0 0 0 0
20 30 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 25 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 27 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 31 1 0 0 0 0
25 32 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 65 1 0 0 0 0
27 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aS,9S,12aS,14bS)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C29H44O3/c1-18-19-9-12-28(6)23(26(19,4)11-10-22(18)30)8-7-20-21-17-25(2,3)13-15-29(21,24(31)32)16-14-27(20,28)5/h7,18-19,21,23H,8-17H2,1-6H3,(H,31,32)/t18-,19-,21-,23+,26-,27+,28+,29-/m0/s1
4.3 InChlKey
USBFNWRNJYBPQP-QUHUENHGSA-N
4.4 Canonical SMILES
CC1C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@]2(CCC1=O)C)CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)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
