3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-2.7145 0.2553 -1.2366 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8628 1.6926 -1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2004 -0.6518 -2.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4802 0.8530 0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3889 -0.1959 0.2554 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0178 -0.7892 -0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9149 0.5154 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 -1.6512 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 -0.4474 2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 -1.7964 1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 -0.0905 -0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 0.8851 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 0.4782 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 -0.7661 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1635 1.2704 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5371 -1.3811 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 -1.7301 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3982 0.4568 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 2.2160 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8638 -1.9416 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9063 2.5725 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5907 3.0425 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8558 -2.7969 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 1.4685 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8417 0.6773 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9674 -2.2985 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5582 -1.9198 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6322 -0.2575 3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2919 -0.3775 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4019 -2.6264 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8608 -1.9683 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1970 -2.1395 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1578 -2.7267 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4160 2.6649 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 -2.5141 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8852 -1.5886 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6808 3.2159 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 4.0625 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1971 -2.2271 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 -3.1705 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5189 -3.6586 0.7257 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 5 1 0 0 0 0
1 11 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-6-pyrrolidin-1-ylsulfonylbenzo[cd]indol-2-one
4.2 InChl
InChI=1S/C17H18N2O3S/c1-2-19-14-8-9-15(23(21,22)18-10-3-4-11-18)12-6-5-7-13(16(12)14)17(19)20/h5-9H,2-4,10-11H2,1H3
4.3 InChlKey
HTONIJRZZRKKQF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C3C(=C(C=C2)S(=O)(=O)N4CCCC4)C=CC=C3C1=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
