3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 78 0 1 0 0 0 0 0999 V2000
8.1315 1.1278 -0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3373 -2.5750 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0759 -2.1067 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8665 -1.5289 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 -3.8002 0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5681 -1.2256 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4239 -1.9630 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0743 -4.2354 0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1926 0.9239 1.0196 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3053 0.2614 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6658 2.4891 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7998 -0.5575 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9978 1.8815 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2852 0.8987 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8672 2.3634 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0609 -1.1378 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 1.6973 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 -0.7819 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1571 0.5490 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6418 -1.8108 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7773 0.8171 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 -1.5285 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 -0.2139 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7234 3.0882 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2090 2.2852 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9633 2.5323 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0711 -2.5958 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2783 0.7927 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0262 1.9986 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7998 0.8247 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5043 0.1231 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1157 0.0321 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2343 -1.3356 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2634 2.6573 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8438 0.3417 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 -3.4566 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2781 2.1630 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0700 1.0051 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6893 1.1747 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1102 -0.7726 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7350 0.2665 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9972 2.8254 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9602 3.2205 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 -0.6797 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6816 -1.1758 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3412 2.9223 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3698 1.7683 1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2093 0.4342 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3194 0.7916 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6780 3.0342 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5929 2.6105 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5246 -0.8401 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1633 -2.2300 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5646 2.6273 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7318 1.5735 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 -2.8428 0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4183 1.8391 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8040 0.0794 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 -3.4842 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9225 3.1752 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9293 4.1106 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7811 2.5515 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 2.5990 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3792 3.3183 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 1.7290 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1562 0.5375 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4465 3.5585 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7066 -0.5551 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2319 2.6795 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8605 0.6177 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 -3.8739 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -5.2431 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
2 59 1 0 0 0 0
3 4 1 0 0 0 0
3 33 1 0 0 0 0
3 36 1 0 0 0 0
4 27 2 0 0 0 0
5 27 1 0 0 0 0
5 36 2 0 0 0 0
6 7 1 0 0 0 0
6 31 2 0 0 0 0
7 33 2 0 0 0 0
8 36 1 0 0 0 0
8 71 1 0 0 0 0
8 72 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 17 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 19 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 56 1 0 0 0 0
21 23 2 0 0 0 0
21 57 1 0 0 0 0
22 23 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 28 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 30 1 0 0 0 0
29 34 2 0 0 0 0
30 31 1 0 0 0 0
30 35 2 0 0 0 0
32 33 1 0 0 0 0
32 66 1 0 0 0 0
34 37 1 0 0 0 0
34 67 1 0 0 0 0
35 38 1 0 0 0 0
35 68 1 0 0 0 0
37 38 2 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
4.2 InChl
InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
4.3 InChlKey
KXMZDGSRSGHMMK-VWLOTQADSA-N
4.4 Canonical SMILES
C1CCN(C1)C2CCC3=C(CC2)C=C(C=C3)NC4=NN(C(=N4)N)C5=NN=C6C(=C5)CCCC7=CC=CC=C76
4.5 lsomeric SMILES
C1CCN(C1)[C@H]2CCC3=C(CC2)C=C(C=C3)NC4=NN(C(=N4)N)C5=NN=C6C(=C5)CCCC7=CC=CC=C76
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
