3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-1.6133 -1.4860 0.2449 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2449 -0.8803 1.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 0.8492 2.7597 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 -1.0899 2.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -0.8165 -2.6620 N 0 0 2 0 0 0 0 0 0 0 0 0
1.6228 2.2447 0.7236 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 -0.5002 -1.4734 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9382 0.9207 -1.1213 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6986 -1.5857 -0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7114 1.3823 -2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4446 -2.9912 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 -1.4592 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 0.3852 -3.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 1.0066 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 -1.4259 0.7726 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8304 -2.0271 -3.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 1.9856 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0994 -3.1975 -2.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 -0.0732 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4055 2.7647 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 -2.5123 1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2945 2.2974 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2506 0.0412 1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2676 3.8841 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9933 3.4139 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4827 4.2020 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6311 -1.2999 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 -1.4187 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -0.8935 2.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0641 -0.8107 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2954 -1.0223 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2751 0.1127 1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 -0.4760 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 1.3209 -2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 2.4073 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6302 -3.1647 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8071 -3.7840 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 -1.6541 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 -2.2279 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3317 0.6370 -3.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 0.3318 -4.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 -0.4512 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4088 -2.1815 -4.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2294 -1.9868 -3.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 -3.3250 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7287 -4.1267 -2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0091 2.4850 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 -2.6557 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 -2.2891 2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -3.4755 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 1.7126 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1202 4.4946 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 3.6872 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0422 5.0714 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8757 -2.0388 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6260 0.0707 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8693 -1.6717 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5550 -1.1283 3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1031 -1.4413 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1185 -1.7105 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6351 -0.0707 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3460 0.4464 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8859 -0.3791 2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7982 1.0184 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 27 1 0 0 0 0
2 23 1 0 0 0 0
2 29 1 0 0 0 0
3 23 2 0 0 0 0
4 27 2 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 47 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 19 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 2 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 1 0 0 0 0
17 22 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
22 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 26 2 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,12R,19R)-12-[1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
4.2 InChl
InChI=1S/C26H32N2O4/c1-16(2)14-21(29)32-17(3)25-10-7-12-28-13-11-26(24(25)28)19-8-5-6-9-20(19)27-22(26)18(15-25)23(30)31-4/h5-6,8-9,14,17,24,27H,7,10-13,15H2,1-4H3/t17?,24-,25-,26-/m0/s1
4.3 InChlKey
JJCJKGZUGDPHMN-RURBMAKNSA-N
4.4 Canonical SMILES
CC(C12CCCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C=C(C)C
4.5 lsomeric SMILES
CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)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
