3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 1 0 0 0 0 0999 V2000
-3.3270 -1.0189 -1.2819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3620 2.4303 1.3735 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 1.6844 -2.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 1.6670 -0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5080 0.4795 0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0622 1.0993 -0.3431 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7429 -2.6969 1.4688 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0952 -0.0677 -1.1709 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4738 1.3150 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5437 -0.2401 0.8541 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5424 -1.4205 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 -0.0940 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0992 -2.2707 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4089 -1.6991 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6967 1.4510 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9873 2.5029 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1604 2.2382 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9352 1.7404 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0216 2.0503 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4625 2.3655 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2417 1.6541 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4538 2.5613 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0686 -3.6802 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 0.2720 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 -3.9212 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4388 -4.7807 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 0.7490 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 0.2615 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6418 -5.2124 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 -6.0768 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 1.2192 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2657 -6.2869 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1859 0.7314 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5260 1.2104 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2331 2.7658 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4084 0.7375 -3.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5526 3.9432 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4416 2.3367 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9331 0.6725 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0117 0.4168 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3146 -0.0422 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3339 -1.2289 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 -1.9452 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8966 2.0331 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 0.4471 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 2.5577 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8145 3.4554 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 3.0398 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8805 2.6169 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1816 1.7333 2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9344 3.1435 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6894 3.1113 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6333 1.3872 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1258 1.7575 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1971 0.6006 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4616 2.3799 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4381 3.6112 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1354 -2.5630 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8548 -4.6332 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5681 0.7649 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 -0.1119 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0563 -5.3780 2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5507 -6.9285 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 -7.3022 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9146 0.7065 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4491 3.0968 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6194 1.2607 -4.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3381 0.2944 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 -0.0465 -3.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6656 4.2361 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3233 3.6749 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8991 4.8081 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8132 3.1577 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1937 1.4935 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2533 1.9981 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 18 2 0 0 0 0
3 31 1 0 0 0 0
3 36 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 25 1 0 0 0 0
7 58 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 39 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 40 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
26 59 1 0 0 0 0
27 31 1 0 0 0 0
27 60 1 0 0 0 0
28 33 2 0 0 0 0
28 61 1 0 0 0 0
29 32 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 34 2 0 0 0 0
32 64 1 0 0 0 0
33 34 1 0 0 0 0
33 65 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-6-cycloheptyl-2-(3-methoxy-4-propan-2-yloxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
4.2 InChl
InChI=1S/C31H37N3O4/c1-19(2)38-26-15-14-20(16-27(26)37-3)30-29-23(22-12-8-9-13-24(22)32-29)17-25-31(36)33(18-28(35)34(25)30)21-10-6-4-5-7-11-21/h8-9,12-16,19,21,25,30,32H,4-7,10-11,17-18H2,1-3H3/t25-,30?/m0/s1
4.3 InChlKey
PUUIOSWXKWMBGO-SUHMBNCMSA-N
4.4 Canonical SMILES
CC(C)OC1=C(C=C(C=C1)C2C3=C(C[C@@H]4N2C(=O)CN(C4=O)C5CCCCCC5)C6=CC=CC=C6N3)OC
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
