3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 0 0 0 0 0 0999 V2000
-2.7086 2.4251 0.1206 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5948 2.3062 -1.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6352 3.7584 0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7251 -3.2556 -1.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 -4.7111 2.6781 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4094 -5.4479 0.6102 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1631 1.8832 -0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 3.1457 1.5137 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4376 0.9357 -0.9344 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 -0.3194 -0.6931 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7470 -4.6000 1.4713 N 0 3 0 0 0 0 0 0 0 0 0 0
1.0491 1.6114 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 2.2731 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 0.9886 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3098 1.8688 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5516 0.8009 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4735 1.2193 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 0.3818 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 -0.1399 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 2.7651 1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5199 1.3639 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5463 1.8944 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2034 3.3557 2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 -1.2777 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 -0.8206 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0595 1.0009 -3.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7241 1.1578 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4070 1.6417 2.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 0.2635 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2992 -1.4039 -2.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9762 0.4175 -4.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 -1.4236 1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6512 -2.2332 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5961 -0.7850 -3.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8643 0.9791 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0365 0.8190 3.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8921 -0.5591 1.8312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7791 -0.2814 3.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9084 -2.5248 2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8928 -3.3345 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 -3.4803 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 -2.6587 -2.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 0.1584 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3197 3.0048 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 2.9489 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 4.0562 2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1392 -1.3027 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5852 1.9388 -3.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8201 0.4545 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7348 2.1722 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8275 2.4894 3.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 0.0432 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 0.8998 -5.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 -0.6929 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9276 -2.1340 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3081 -1.2272 -4.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7670 1.6736 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8247 1.1667 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8819 -0.0377 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9474 1.0343 4.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4763 -1.4117 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2703 -0.9212 3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6376 -2.6060 3.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6077 -4.0577 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6596 -3.0707 -3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
4 42 2 0 0 0 0
5 11 1 0 0 0 0
6 11 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 13 2 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 27 1 0 0 0 0
10 19 2 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 25 1 0 0 0 0
18 26 2 0 0 0 0
19 24 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 28 2 0 0 0 0
21 29 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 32 2 0 0 0 0
24 33 1 0 0 0 0
25 30 2 0 0 0 0
25 47 1 0 0 0 0
26 31 1 0 0 0 0
26 48 1 0 0 0 0
27 35 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 36 1 0 0 0 0
28 51 1 0 0 0 0
29 37 2 0 0 0 0
29 52 1 0 0 0 0
30 34 1 0 0 0 0
30 42 1 0 0 0 0
31 34 2 0 0 0 0
31 53 1 0 0 0 0
32 39 1 0 0 0 0
32 54 1 0 0 0 0
33 40 2 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
36 38 2 0 0 0 0
36 60 1 0 0 0 0
37 38 1 0 0 0 0
37 61 1 0 0 0 0
38 62 1 0 0 0 0
39 41 2 0 0 0 0
39 63 1 0 0 0 0
40 41 1 0 0 0 0
40 64 1 0 0 0 0
42 65 1 0 0 0 0
M CHG 2 5 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
3-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
4.2 InChl
InChI=1S/C31H23N5O5S/c1-2-34-19-28(30(33-34)22-11-13-24(14-12-22)36(38)39)26-15-16-32-31-27(26)18-29(23-8-6-7-21(17-23)20-37)35(31)42(40,41)25-9-4-3-5-10-25/h3-20H,2H2,1H3
4.3 InChlKey
LOYUSNXFYAAKOV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=N1)C2=CC=C(C=C2)[N+](=O)[O-])C3=C4C=C(N(C4=NC=C3)S(=O)(=O)C5=CC=CC=C5)C6=CC=CC(=C6)C=O
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
