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
-2.6269 1.7846 0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 -2.0275 -2.3778 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 2.4402 -0.2463 N 0 0 1 0 0 0 0 0 0 0 0 0
5.7494 -1.4082 1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7716 -0.1880 -0.9181 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 0.0050 -3.0786 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6805 -0.6148 2.3193 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6161 -0.0634 -0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1288 1.2819 0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1014 -0.2093 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6265 1.0399 -0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6916 1.4546 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0605 2.3016 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 -1.2639 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 -1.0260 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 0.2088 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8371 3.7230 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0926 0.9245 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5627 -2.0287 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9856 -2.6010 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6578 -0.0506 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1489 -3.3593 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 -3.6218 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1329 4.8766 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9090 -0.6876 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4284 -0.8308 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5030 -1.1445 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 5.7514 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 -1.6427 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3546 -0.4768 -4.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1112 0.5529 2.9946 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8104 -1.1432 3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 -1.9568 -4.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8163 0.0076 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 1.2092 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1255 -0.3878 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2514 -1.0935 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4326 1.1723 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 2.2724 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9612 1.6873 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 2.3043 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6121 3.1443 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 3.7465 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 3.8857 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 -2.8760 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5012 0.5950 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5711 -1.8784 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8021 -4.1543 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4794 -4.6482 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2630 5.0091 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 0.1334 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3937 -1.5085 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 -0.3744 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7937 -1.9765 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1131 6.5690 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2066 5.6678 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1113 -2.5110 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2703 -1.9988 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8806 1.0098 -2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2811 -0.2788 -4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8667 0.1012 -5.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 1.0971 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6073 0.2884 3.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9008 1.2758 3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5137 -1.4663 4.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2617 -1.9968 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5969 -0.3867 3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2890 -2.2627 -5.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7253 -2.1889 -4.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0877 -2.5890 -3.8101 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
4. 国际命名与标识
4.1 IUPAC Name
(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-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
4.3 InChlKey
KORNTPPJEAJQIU-KJXAQDMKSA-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
CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=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
