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
4.8681 2.3432 -2.1819 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2170 3.3517 -0.8073 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5701 -2.1662 -2.2721 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1622 -0.1296 0.8042 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3227 1.7481 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 0.7524 -0.3444 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7532 -2.9607 -1.2975 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4898 0.0412 0.6654 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7261 0.9758 0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2039 -0.5557 -0.5838 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5464 -1.3091 -0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5297 -0.4078 0.4658 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5303 0.8424 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8537 0.0993 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 0.0874 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 0.4800 -0.6972 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3515 1.7373 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 -2.7182 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6605 1.0162 0.7119 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8445 -1.1520 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7424 -3.4447 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7840 2.2045 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0829 -1.0976 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 -1.3091 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6563 -2.5477 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2427 2.0840 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2292 -0.9417 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1900 1.2634 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4253 1.4769 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1622 -0.6938 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 -3.8166 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 -4.7533 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9957 0.0480 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3841 -0.9124 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4879 1.4150 2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7456 2.5098 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7677 1.7211 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9674 2.8216 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1388 -2.0415 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 3.9388 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 0.2867 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 -1.4636 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0996 1.1139 2.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 1.7886 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5068 0.7615 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 -0.7438 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7360 2.6125 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 1.1333 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8909 -2.6568 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7649 -3.3437 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 0.2003 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4579 -0.5897 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4551 -1.2348 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1226 2.6324 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 3.0238 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 -1.9966 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9888 -0.8067 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6200 -1.4035 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 -3.0195 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2422 -2.4541 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 2.6442 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 2.8263 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0390 1.6886 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 -1.5566 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5493 0.8225 -1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8297 1.1844 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4606 1.5162 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1366 2.4983 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 -1.3840 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 -4.4616 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3536 -4.3611 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6627 -2.9419 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8129 -5.4181 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9885 -4.5565 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4024 -5.2950 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0555 2.3285 2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5654 1.4653 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 0.5603 3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 2.3950 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7784 2.7062 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1637 3.4065 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 4.3790 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9369 3.5758 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1424 4.7328 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 38 1 0 0 0 0
2 38 1 0 0 0 0
3 24 2 0 0 0 0
4 33 2 0 0 0 0
5 37 2 0 0 0 0
6 12 1 0 0 0 0
6 37 1 0 0 0 0
6 65 1 0 0 0 0
7 39 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 27 2 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 22 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
19 51 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 33 1 0 0 0 0
28 35 1 0 0 0 0
28 36 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 34 2 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
33 34 1 0 0 0 0
34 39 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 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 38 1 0 0 0 0
38 40 1 0 0 0 0
40 82 1 0 0 0 0
40 83 1 0 0 0 0
40 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluoropropanamide
4.2 InChl
InChI=1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1
4.3 InChlKey
RJCWBNBKOKFWNY-IDPLTSGASA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)NC(=O)C(C)(F)F)C
4.5 lsomeric SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)NC(=O)C(C)(F)F
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
