3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 71 0 1 0 0 0 0 0999 V2000
-2.3341 -0.7864 -3.4357 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 0.3823 2.4823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 4.0864 -1.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2223 2.2910 0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3110 2.1431 1.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 -0.4587 2.6456 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 -0.7208 -2.2457 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 1.6700 1.5459 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8479 0.6182 -0.7242 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8849 0.3897 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4909 2.1050 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6824 -0.1277 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4115 1.2968 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 2.6197 2.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 -1.4081 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6465 3.2961 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8903 3.4417 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6969 -1.5749 2.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 0.4593 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 1.9102 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9130 -2.4477 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9814 -2.7121 3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4020 1.6799 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5774 -0.1624 -2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3028 0.9536 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 -3.5920 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7462 -3.7192 2.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8212 0.5023 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9055 -0.2900 -2.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6309 0.8261 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9322 0.2043 -2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 -0.8482 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7599 0.5486 -1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 -1.5946 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2872 -1.5092 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5952 -2.9745 -1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4512 -2.8892 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6169 -3.6086 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1119 0.1962 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4410 2.5938 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2439 2.6544 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 3.5829 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 2.8290 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 2.1901 3.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4960 -0.3173 3.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 3.8780 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7058 4.1086 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 1.0436 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1924 2.7781 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2784 -2.3834 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6178 -2.8136 4.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 2.5728 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 1.5219 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1009 1.4344 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 -4.3896 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9823 -4.6153 3.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1571 -0.7724 -3.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4306 1.2086 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9663 0.1043 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1424 1.3686 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8174 -0.9799 -2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9453 -0.9639 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 -3.5354 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2385 -3.4044 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7619 -4.6799 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 13 2 0 0 0 0
3 16 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
7 61 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 39 1 0 0 0 0
10 12 2 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 17 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 2 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 28 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 29 2 0 0 0 0
25 30 1 0 0 0 0
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
28 32 1 0 0 0 0
28 33 2 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
30 31 2 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
33 60 1 0 0 0 0
34 36 2 0 0 0 0
35 37 1 0 0 0 0
35 62 1 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
37 38 2 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-9-(2-chlorophenyl)-4-[2-(1H-indol-3-yl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
4.2 InChl
InChI=1S/C31H27ClN4O2/c1-31-29-28(22-10-4-7-13-26(22)34-29)23(21-9-2-5-11-24(21)32)17-36(31)27(37)18-35(30(31)38)15-14-19-16-33-25-12-6-3-8-20(19)25/h2-13,16,23,33-34H,14-15,17-18H2,1H3/t23?,31-/m0/s1
4.3 InChlKey
IUHSGFVYXHEOJX-HPTWYVLESA-N
4.4 Canonical SMILES
C[C@@]12C3=C(C(CN1C(=O)CN(C2=O)CCC4=CNC5=CC=CC=C54)C6=CC=CC=C6Cl)C7=CC=CC=C7N3
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
