3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
-5.7215 -1.4542 2.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6701 2.9070 0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2128 2.4362 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 -0.3810 -0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2102 -1.7549 -1.4729 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4693 1.4179 -1.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 -1.1356 0.4986 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8154 0.6213 -0.8103 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1898 -0.8059 -1.9810 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6405 -0.3285 -1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8637 1.8232 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5870 -0.1560 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2478 0.3998 -2.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8586 -1.5241 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9419 -2.5072 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1890 -1.7371 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 2.0545 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5827 -3.1576 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1498 -2.8042 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 1.6489 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 1.9101 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6473 1.0332 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 2.2642 1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 0.8416 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8877 0.5104 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 1.7308 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8217 0.2409 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3712 -0.6414 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6694 -1.3735 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 -0.9816 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 0.6761 2.7743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7868 -0.8137 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9606 0.5637 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6398 -1.6766 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9998 1.0845 -0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6791 -1.1558 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8590 0.2247 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8408 1.0112 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0493 -1.4884 -2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3308 -1.1775 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8706 0.1837 -2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1373 2.4182 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9628 2.4797 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4962 -0.7278 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4441 0.5339 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2087 0.0636 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 0.8855 -3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 -2.8207 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8291 -3.9363 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8851 -3.2825 2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9515 0.5819 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8302 1.8516 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 0.7501 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0811 2.9510 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2444 2.0299 2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5139 -2.4355 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9808 -1.3807 1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 1.7689 2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9050 0.3237 3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 0.3146 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3217 1.2604 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5116 -2.7538 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1428 2.1592 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3486 -1.8250 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6689 0.6302 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 30 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
23 26 2 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
26 55 1 0 0 0 0
27 28 2 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R)-11-[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C30H28N2O5/c1-19-24-11-10-23(14-27(24)37-30(35)25(19)13-20-6-3-2-4-7-20)36-18-29(34)31-15-21-12-22(17-31)26-8-5-9-28(33)32(26)16-21/h2-11,14,21-22H,12-13,15-18H2,1H3/t21-,22+/m1/s1
4.3 InChlKey
DKHKBUNQNADSKO-YADHBBJMSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)N3C[C@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4)CC6=CC=CC=C6
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
