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
-6.4730 -1.4517 -0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 0.9971 -0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0725 -0.4580 -0.2727 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6489 -0.6323 -0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0641 0.9571 0.2094 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3682 0.4305 0.4784 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3535 1.9576 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8549 -0.1949 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8491 1.8531 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2455 -1.4288 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3831 -0.1693 -0.4490 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7879 2.3042 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 0.3338 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0270 -2.0626 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0251 1.2366 -0.5327 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4766 1.5223 -1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2719 2.3029 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 -1.2347 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1367 -0.5645 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0982 0.7360 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0181 -0.9914 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3824 -2.1793 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5113 1.2330 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3607 -1.1300 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5296 -1.2568 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1775 -0.1129 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4647 0.7839 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6399 1.1959 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 -2.5811 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2406 -1.3956 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 -0.7765 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0419 0.1949 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0367 2.9967 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2348 1.7527 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 2.1670 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3644 2.5688 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -1.3298 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4741 -2.4621 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 -0.6708 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3001 3.1222 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 2.5562 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 -2.4239 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9869 -2.7810 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9832 1.5367 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4376 1.4063 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2645 1.0197 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 2.5967 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 3.2904 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4115 2.1596 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 -2.0175 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1775 0.4513 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 -0.9730 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -1.1606 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7170 1.6080 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 0.5793 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 -0.1377 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 -1.9435 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -0.4469 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2689 -2.0714 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8058 -3.1744 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6160 1.4752 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0401 2.0233 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1032 -0.3233 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2502 -0.0436 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5537 0.6707 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0374 0.1825 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2274 1.8339 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 0.9205 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7295 1.0817 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4312 2.2622 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3109 -3.4276 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7698 -2.7820 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 -2.5586 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 -2.1945 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1786 -0.4682 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3021 -1.6350 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 18 2 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 24 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 22 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 25 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 24 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
25 30 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
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
4. 国际命名与标识
4.1 IUPAC Name
(4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydropicen-3-one
4.2 InChl
InChI=1S/C29H46O/c1-25(2)14-10-19-11-16-28(6)21(20(19)18-25)8-9-23-27(5)15-13-24(30)26(3,4)22(27)12-17-29(23,28)7/h8,19-20,22-23H,9-18H2,1-7H3/t19-,20-,22+,23-,27+,28-,29-/m1/s1
4.3 InChlKey
QQKXTWZLGUEVGX-DICJWPJSSA-N
4.4 Canonical SMILES
CC1(CCC2CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@H]5[C@H]4CC(CC5)(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
