3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
3.9220 -2.5805 -2.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0353 2.2652 -2.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 1.7346 0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5919 -1.2852 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5419 -0.1968 0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2799 -0.4685 -0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 1.6802 0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7875 1.0644 0.5948 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 0.8220 0.3842 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1699 0.1028 1.9249 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6462 0.4881 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0721 1.9922 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 -0.4385 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 1.2974 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8687 -1.0980 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 -1.9568 1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 -2.3511 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7495 1.9004 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 -3.0619 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2077 -3.2651 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3357 1.6007 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5201 2.6039 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 0.3126 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 2.3191 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4980 0.0279 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3539 1.0310 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 0.7381 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5738 -1.2005 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2649 -2.3463 1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8142 -1.7314 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9982 1.1345 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9360 -0.1328 2.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8542 1.3524 2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2837 -0.3335 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 2.8992 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2688 2.2070 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 -0.1807 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6274 -1.0847 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2390 1.0460 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4761 2.1538 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3066 -1.8269 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 -3.7204 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9623 -4.0912 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 3.6107 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5030 -0.4735 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5071 3.1214 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 -0.9864 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4972 -0.7132 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3634 -2.8936 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0959 -3.0586 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1032 -1.9667 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9340 -2.2549 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0455 -0.9119 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6561 -2.4315 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 18 2 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
6 27 2 0 0 0 0
7 8 2 0 0 0 0
7 27 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 11 1 0 0 0 0
10 14 1 0 0 0 0
10 15 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 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 2 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,9R)-11-[4-(2-propan-2-yltetrazol-5-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C22H24N6O2/c1-14(2)28-24-21(23-25-28)16-6-8-17(9-7-16)22(30)26-11-15-10-18(13-26)19-4-3-5-20(29)27(19)12-15/h3-9,14-15,18H,10-13H2,1-2H3/t15-,18+/m1/s1
4.3 InChlKey
KPCFEVFOKIJVBY-QAPCUYQASA-N
4.4 Canonical SMILES
CC(C)N1N=C(N=N1)C2=CC=C(C=C2)C(=O)N3C[C@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4
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
