3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-1.5372 -2.0677 1.4413 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 -2.8990 -0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 1.2895 0.8618 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6318 -0.8691 -0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 1.7940 0.0613 N 0 0 2 0 0 0 0 0 0 0 0 0
0.7559 -1.0656 -0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 0.3969 0.4645 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6817 -0.5759 -0.3694 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0636 0.7221 -2.0463 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0913 0.1076 0.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0902 -0.4601 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 0.3961 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 1.9716 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 -0.3042 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2554 2.5212 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0377 0.8960 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 -1.9873 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4647 0.6642 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1777 1.6997 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8695 0.4700 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4810 0.5082 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 -0.6164 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 1.1163 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 -1.0895 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 -3.3566 2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 0.6556 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -0.4314 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8992 2.3769 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 -1.8630 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4428 0.2719 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2471 0.8983 -3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 -0.9575 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5684 -1.3631 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2171 -0.2844 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0649 1.2430 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8616 -0.4756 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 2.1363 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 2.8564 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 3.1876 1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7649 3.1926 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 1.9761 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7888 0.6916 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 1.2144 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 2.3969 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 -1.8464 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8295 0.7927 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6276 -0.5702 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1287 1.0129 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 1.9653 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 -1.9375 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -4.0914 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7428 -3.6615 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 -3.2851 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1690 2.0395 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7946 2.7718 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1523 3.1749 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4147 -1.4898 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2278 -2.1022 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6494 -2.7740 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 17 2 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 27 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
6 45 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
8 11 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 13 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,17S,18S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
4.2 InChl
InChI=1S/C23H30N2O4/c1-5-14-8-13-11-23(22(26)29-4)20-15(6-7-25(12-13)21(14)23)16-9-18(27-2)19(28-3)10-17(16)24-20/h9-10,13-14,21,24H,5-8,11-12H2,1-4H3/t13?,14-,21-,23+/m0/s1
4.3 InChlKey
DUFLXLVGASPEMV-COUHDALUSA-N
4.4 Canonical SMILES
CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC
4.5 lsomeric SMILES
CC[C@H]1CC2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)OC)C(=O)OC
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
