3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
0.3108 -3.7129 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3264 2.3081 0.9112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8317 -2.7849 -0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 0.5653 0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5443 2.0342 -0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9023 0.3951 -0.2861 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 -1.3008 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4166 -0.5960 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 -1.5503 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1460 -0.7537 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 -2.6442 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7660 0.7665 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 -1.2089 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3505 -1.6690 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 0.1486 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 1.1229 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1476 2.3359 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4976 2.9692 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 1.1574 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 1.9775 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4643 2.1050 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 1.3883 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 1.5158 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9287 -2.1562 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 -2.0237 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 -2.9978 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9927 -2.8657 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7010 2.7621 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9372 1.1783 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5708 -3.3526 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4886 0.5415 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6433 0.8702 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0322 1.2663 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3303 0.6099 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6969 1.5987 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3246 -3.6662 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 1.5506 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5585 -1.9777 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3782 2.1777 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4352 3.8068 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7346 3.4401 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0875 2.1517 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9055 2.3801 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 1.1141 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 1.3415 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5214 -1.8863 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 -1.6506 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2556 -4.5036 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4891 -3.3769 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4068 -3.1418 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1367 3.4341 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4787 2.0643 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4232 3.3552 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3162 1.7531 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1031 0.5569 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7228 0.4807 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 -4.0079 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5323 -0.4386 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8017 -0.3593 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6725 0.9776 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2425 2.5780 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3520 1.2494 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7823 1.7301 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 48 1 0 0 0 0
2 33 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 36 1 0 0 0 0
4 10 2 0 0 0 0
4 19 1 0 0 0 0
5 18 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
6 58 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
12 16 2 0 0 0 0
12 37 1 0 0 0 0
13 15 2 0 0 0 0
13 38 1 0 0 0 0
14 24 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 30 2 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 32 3 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-6-yl]-N-ethylprop-2-ynamide
4.2 InChl
InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,32,35H,4,19H2,1-3H3,(H,30,34)
4.3 InChlKey
OCUQMWSIGPQEMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC(=O)C#CC1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=C(C=C3)CN(C)C)C4=CC=CC=C4
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
