3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-3.0746 0.4242 -2.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8931 -0.7742 -0.9885 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5953 2.7953 -0.3835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 -1.5318 0.0922 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5464 -0.2332 -0.6546 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5199 -1.8841 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 0.1296 -0.2714 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3077 0.1288 1.2572 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3189 -1.4580 1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7891 -1.1678 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4406 0.8925 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -0.6469 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 0.6072 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 -3.0747 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6536 -2.3065 -1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 1.3502 1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 0.2360 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 2.2593 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4977 1.7928 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.6367 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8573 1.8118 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4740 0.5680 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 -0.5303 -2.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 1.2485 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 -2.3749 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5364 -0.4664 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2180 1.1306 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3218 -0.7157 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 -2.4184 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 -2.0273 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9223 -1.1254 2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 -3.9064 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 -3.4602 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 -2.7976 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 -1.5004 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 -2.5942 -1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 -3.1660 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 2.2929 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0280 1.4211 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5962 1.3029 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1518 -1.6538 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2929 -0.5518 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4722 2.9073 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3047 -1.5683 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 3.7817 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4162 2.7376 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5361 0.5365 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 -1.3488 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6221 1.2632 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 2.0742 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 7 1 0 0 0 0
2 23 1 0 0 0 0
2 41 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
3 45 1 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 25 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 18 2 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 19 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 24 2 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3R,4R,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]formamide
4.2 InChl
InChI=1S/C21H26N2O/c1-5-21(4)10-9-15-18(19(21)23-12-24)13-11-22-16-8-6-7-14(17(13)16)20(15,2)3/h5-8,11-12,15,18-19,22H,1,9-10H2,2-4H3,(H,23,24)/t15-,18-,19+,21-/m0/s1
4.3 InChlKey
DGVMUVBTNMOVFZ-RMYQPGKMSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@H]2[C@@H]([C@H]1NC=O)C3=CNC4=CC=CC(=C43)C2(C)C)C=C
4.5 lsomeric SMILES
-
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
