3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 0 0 0 0 0 0999 V2000
9.7817 -0.9829 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 2.6096 -0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8182 0.1709 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0254 -0.2732 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4011 -1.7494 0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3514 -0.9147 0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 -0.5914 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9755 0.2447 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8868 -0.3108 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 -0.0220 -1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3842 -0.5708 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8631 -1.4785 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 0.4809 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 -0.3003 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2791 -0.9630 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7358 -0.5598 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6338 -1.0251 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 -0.5566 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2847 1.0519 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0237 1.8017 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6841 0.3518 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6403 -2.2989 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6515 -2.3807 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3393 2.0894 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 1.4341 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2179 -0.2322 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1180 -0.6853 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1106 0.3675 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0004 2.9317 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5312 -0.9643 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0920 1.3806 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8814 -1.3326 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 3.2043 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4461 1.0271 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8328 -0.3099 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2231 -0.6437 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4760 -1.6559 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1401 1.3142 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3945 0.0142 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2337 -0.9580 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 0.7289 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 0.6523 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2977 -1.0478 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1993 -1.6443 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9018 -0.2647 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6205 -1.6158 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3844 0.0580 -2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2104 -0.7570 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5122 -2.1051 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8751 -1.5846 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 -2.7321 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7709 -1.6766 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3485 -3.1327 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7895 -1.8172 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 -2.8169 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3606 -3.2169 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 3.1273 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3800 0.8383 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7592 -0.5026 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5862 -1.2888 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2761 0.3699 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 -2.7596 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 3.8479 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 2.7396 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8113 2.4292 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1695 -2.3792 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1923 2.3508 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3064 4.0574 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 3.4442 1.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1919 1.8192 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 25 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
5 62 1 0 0 0 0
6 36 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 21 2 0 0 0 0
16 26 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 27 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
20 24 2 0 0 0 0
20 29 1 0 0 0 0
21 25 1 0 0 0 0
21 28 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 33 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 32 1 0 0 0 0
31 34 2 0 0 0 0
31 65 1 0 0 0 0
32 35 2 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 35 1 0 0 0 0
34 70 1 0 0 0 0
35 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
4.2 InChl
InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
4.3 InChlKey
KDGFLJKFZUIJMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C
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
