3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
0.3215 0.1788 -2.7588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 -1.8433 -1.6842 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 -3.2080 0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2725 2.1065 -0.2746 N 0 0 1 0 0 0 0 0 0 0 0 0
2.1908 -1.5783 0.8027 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2764 -0.8565 -0.2798 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4007 0.0397 -1.1776 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5673 -0.0328 0.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0025 1.3687 -0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2441 1.3759 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -1.3916 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 1.2958 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5631 -0.7545 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9987 0.2994 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 -0.6741 -1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2451 -1.9833 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 -1.0885 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 3.4698 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8767 -0.0035 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 0.6276 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 -0.5669 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1195 1.8349 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5059 -0.6235 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4112 -0.3746 -3.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 1.7976 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 0.5845 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 -1.7385 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0485 0.3059 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0666 0.1101 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4281 1.9474 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 1.9681 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 1.3106 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2680 -2.2084 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 -0.6680 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7114 1.1286 1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3099 2.2932 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1637 -0.8781 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7553 -1.7581 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 4.0255 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3712 4.0120 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 3.5040 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7879 0.9180 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2661 0.2429 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6251 -0.6247 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 -2.5606 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 2.7922 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 -1.5699 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2076 -0.6961 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 0.4052 -4.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0644 -1.2111 -4.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0737 2.7267 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2835 0.5755 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
5 45 1 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 27 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 2 0 0 0 0
14 20 1 0 0 0 0
16 17 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,14S,15R,18S)-15-ethyl-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
4.2 InChl
InChI=1S/C21H26N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h5-8,12,14,17,19,22H,4,9-11H2,1-3H3/t12-,14-,17-,19-/m0/s1
4.3 InChlKey
FFVRRQMGGGTQRH-YWKPPDPDSA-N
4.4 Canonical SMILES
CC[C@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34)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
