3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 88 0 1 0 0 0 0 0999 V2000
0.9805 -2.3092 -1.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 1.0695 -1.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8939 -0.4149 0.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1915 2.0827 -0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2320 -3.5037 -0.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7509 0.4882 0.6331 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5835 1.1570 -0.0150 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4848 -0.3163 -0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8999 -0.8803 -0.1509 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8201 0.1837 0.5170 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7408 1.5577 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0929 0.9866 1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4850 0.0394 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0347 0.2854 -0.7369 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3032 2.0207 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 -2.2015 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5342 1.0268 0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0978 -0.4581 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3964 -2.8414 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 2.3379 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3501 -0.4339 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5596 -1.3274 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4940 -1.7524 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 2.1239 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9066 -1.0765 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0831 1.1756 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 1.1517 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2871 1.0348 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8535 -1.0028 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6467 -3.7090 1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 -3.7593 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7577 -0.1866 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0555 -1.2389 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7307 2.1834 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4310 1.6190 2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8131 3.1035 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7039 -2.4874 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8780 4.2720 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6716 0.3908 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 -1.1359 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 2.0851 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9441 2.3212 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6999 1.8150 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9288 0.3431 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 2.9664 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2952 1.5309 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7842 -2.0102 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2237 -2.9217 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2439 0.3716 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9211 -0.7016 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9784 0.1905 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 2.8911 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8510 3.0170 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4245 -1.1596 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 0.1409 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1860 -1.0025 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6958 -1.5185 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 -2.1227 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4937 2.8835 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1131 2.6824 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1484 1.6017 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4706 -1.8623 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1651 2.1161 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2943 0.8622 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6035 0.6934 -2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 -1.7816 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8711 -4.4757 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6479 -3.1044 2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6139 -4.2207 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 -4.5685 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4589 -4.2181 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2712 -3.2070 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2198 3.1507 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7769 2.3662 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7602 1.8224 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1066 2.6428 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9701 0.9540 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5123 1.5966 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 2.1080 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7169 3.4350 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1067 2.6604 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9727 3.9580 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5674 4.7198 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3727 5.0436 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 27 2 0 0 0 0
3 32 2 0 0 0 0
4 27 1 0 0 0 0
4 36 1 0 0 0 0
4 79 1 0 0 0 0
5 37 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 40 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 25 2 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 26 1 0 0 0 0
17 49 1 0 0 0 0
18 23 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 23 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
26 32 1 0 0 0 0
26 34 1 0 0 0 0
26 35 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 33 2 0 0 0 0
29 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 33 1 0 0 0 0
33 37 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 38 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-ethyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
4.2 InChl
InChI=1S/C33H46N2O3/c1-9-35-27(38)33-14-12-28(2,3)18-21(33)25-22(36)16-24-30(6)17-20(19-34)26(37)29(4,5)23(30)10-11-31(24,7)32(25,8)13-15-33/h16-17,21,23,25H,9-15,18H2,1-8H3,(H,35,38)/t21-,23-,25-,30-,31+,32+,33-/m0/s1
4.3 InChlKey
RZRQJICXYQPEQJ-YKEYHJQHSA-N
4.4 Canonical SMILES
CCNC(=O)C12CCC(CC1C3C(=O)C=C4C(C3(CC2)C)(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C
4.5 lsomeric SMILES
CCNC(=O)[C@@]12CC[C@@]3([C@@H]([C@@H]1CC(CC2)(C)C)C(=O)C=C4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)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
