3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
1.0375 1.9531 -1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 0.0552 2.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 2.3731 -0.5695 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.2479 -2.1803 1.0666 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 1.1128 0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3396 0.9236 1.6879 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 -2.5384 -2.0474 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 -0.0961 -0.3976 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3766 1.0962 -0.4729 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3555 0.1034 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2883 1.4886 0.7396 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4938 1.0566 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7371 2.6120 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 -1.4266 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 -1.4246 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 -0.3151 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5186 3.5210 -0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 1.5453 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0578 -2.5805 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5199 -2.6694 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2663 -0.8082 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5486 -3.8282 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 -3.8446 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8192 4.6071 -1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6517 1.1723 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 0.6379 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2536 -0.1961 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 5.8505 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2326 -1.2519 -1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8874 0.5568 2.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9896 -3.3736 -2.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1884 -3.2282 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 -0.9037 3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7804 -0.1126 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9017 0.9559 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -0.6917 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8802 -0.0198 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 1.7005 1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0783 1.3335 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2898 1.7712 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1904 3.5525 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3059 2.7312 1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 3.2273 -1.4238 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9494 3.8916 0.1454 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5260 -2.7322 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1288 -0.3209 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0014 -2.7999 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1120 -4.7425 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8272 -4.7982 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4374 4.3644 -2.5405 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4391 1.8776 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 1.5764 -1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8161 -0.5459 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 -0.0666 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 6.1466 -0.1110 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.1341 6.5940 -1.6889 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7561 -0.8705 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 -1.3579 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 1.4595 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1448 0.7655 3.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7599 1.1931 3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -2.8901 -3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 -3.5785 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 -4.3304 -3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9224 -2.6740 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6490 -4.2001 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 -3.4038 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4260 -1.5589 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0263 -1.1258 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7250 -1.1557 3.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 26 2 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
4 47 1 0 0 0 0
5 18 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
6 59 1 0 0 0 0
7 29 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
16 21 2 0 0 0 0
17 24 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 28 2 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 33 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
M ISO 5 43 2 44 2 50 2 55 2 56 2
4. 国际命名与标识
4.1 IUPAC Name
(6aR,9R)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-(1,1,2,3,3-pentadeuterioprop-2-enyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
4.2 InChl
InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21?,23-/m1/s1/i1D2,5D,11D2
4.3 InChlKey
KORNTPPJEAJQIU-WDORCQELSA-N
4.4 Canonical SMILES
CCNC(=O)N(CCCN(C)C)C(=O)C1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)CC=C
4.5 lsomeric SMILES
[2H]C(=C([2H])C([2H])([2H])N1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N(CCCN(C)C)C(=O)NCC)[2H]
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
