3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
7.4152 1.7093 -1.9599 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4626 -1.9418 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 -0.8923 1.9187 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5148 1.2709 0.5552 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7399 -2.1332 -0.8978 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 -0.0881 0.7288 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1942 -0.1320 2.0687 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2335 -1.2410 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 1.0756 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2691 -0.2044 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9421 -0.7843 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4220 0.1412 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 -2.4229 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3321 0.1201 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0549 2.4984 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6369 -1.1293 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2296 -0.1097 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -0.2679 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5930 0.3935 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5175 1.2344 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1332 0.3588 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0780 -3.8107 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 -0.4469 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7672 0.2808 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0708 2.4197 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3447 0.8455 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4243 0.7670 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6554 1.2641 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1898 1.2251 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5813 2.0287 0.1677 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0373 0.6818 -0.8673 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9109 -0.8345 1.1963 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3973 0.5774 2.1303 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4551 -2.8122 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9553 -0.7786 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3016 -0.1083 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4349 3.3504 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0517 2.7364 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5503 -0.0031 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3565 0.4982 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 1.4644 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 1.8459 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4647 1.5612 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7010 -3.9420 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 -4.5330 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6774 -4.0625 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2920 -0.6770 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3293 1.0031 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8165 0.5790 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4024 3.3883 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7784 1.6826 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0867 2.2380 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 -0.2392 3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9441 0.8802 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8345 0.7365 2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2110 1.5564 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 16 2 0 0 0 0
3 23 2 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 34 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
7 53 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 18 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 22 1 0 0 0 0
14 24 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 25 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
29 56 1 0 0 0 0
M ISO 4 30 2 31 2 32 2 33 2
4. 国际命名与标识
4.1 IUPAC Name
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-1H-pyrrole-3-carboxamide
4.2 InChl
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-/i9D2,10D2
4.3 InChlKey
WINHZLLDWRZWRT-IMVYMHHKSA-N
4.4 Canonical SMILES
CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])N(CC)CC)NC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C
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
