3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
-4.8567 3.8704 0.9605 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4879 2.1743 -1.0864 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9960 0.0976 -1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 0.0312 0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0282 1.1424 -1.1586 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0750 3.2853 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2576 3.2570 -0.0957 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2492 -2.6437 -0.2206 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0037 -3.2637 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 -2.0048 -0.4654 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4798 -2.5280 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0918 -2.8312 0.7964 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6154 -3.3500 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8934 -2.9094 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 -3.6383 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5346 -4.6390 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 -0.5079 -0.1523 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1808 -4.2662 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6606 -4.5183 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6276 -2.2222 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 -4.2358 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2601 1.3831 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 1.1945 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3260 2.4417 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8785 2.2671 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 1.6991 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8196 3.7662 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0669 3.0101 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1628 4.0482 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7440 2.1924 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1494 1.3604 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6462 1.2229 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4892 2.3074 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1870 -0.0281 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8730 2.1408 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5709 -0.1948 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4139 0.8896 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0285 -1.6228 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5680 -2.1327 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 -3.5225 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2344 -1.9391 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9144 -2.3460 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7159 -1.9273 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 -3.5754 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 -4.0530 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 -2.7290 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 -0.3652 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4902 -5.6468 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 -4.6842 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -4.7424 2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0774 -5.2476 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 -5.0195 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -4.2615 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5332 -2.6169 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 -1.3122 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 -1.9357 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8263 -4.8442 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9143 -4.7700 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 -4.1764 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7315 -0.6195 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3515 0.8980 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1511 4.6204 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1157 3.2131 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 5.0777 0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8447 1.9094 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 0.3724 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5451 -0.8836 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5436 2.9757 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9920 -1.1688 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4914 0.7597 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
4 60 1 0 0 0 0
5 23 1 0 0 0 0
5 30 2 0 0 0 0
6 7 2 0 0 0 0
6 25 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 38 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 39 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 47 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 27 2 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
28 29 2 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
31 32 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
33 35 2 0 0 0 0
34 36 1 0 0 0 0
34 67 1 0 0 0 0
35 37 1 0 0 0 0
35 68 1 0 0 0 0
36 37 2 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-6-[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4.2 InChl
InChI=1S/C30H33ClN4OS/c1-18-15-19-10-8-14-30(2,3)23(19)16-22(18)27-32-25-13-7-5-11-21(25)26-28(36-27)33-29(35-34-26)37-17-20-9-4-6-12-24(20)31/h4-7,9-13,18,22-23,27,32H,8,14-17H2,1-3H3/t18-,22-,23-,27+/m1/s1
4.3 InChlKey
OLNKEKWBPYGVQG-LZHNYHGMSA-N
4.4 Canonical SMILES
C[C@@H]1CC2=CCCC([C@@H]2C[C@H]1[C@H]3NC4=CC=CC=C4C5=C(O3)N=C(N=N5)SCC6=CC=CC=C6Cl)(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
