3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 83 0 1 0 0 0 0 0999 V2000
-5.4386 -2.4709 0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2206 -0.7290 1.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0415 1.8177 0.3274 N 0 0 1 0 0 0 0 0 0 0 0 0
4.2588 0.9775 -0.5633 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.7138 -1.1759 -0.3651 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 -1.1132 0.6994 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2043 0.9343 -1.7249 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0636 2.0974 -0.7014 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8868 0.2770 -1.2764 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4895 -0.3542 1.5496 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7853 0.9828 0.8138 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8588 0.6686 -2.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3047 -1.5188 -0.5985 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7512 1.4476 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9977 -1.5557 0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 -0.3995 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3303 -0.9902 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6633 -0.2071 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4119 2.4429 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9835 -0.5496 1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 1.3443 0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8630 2.9534 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8017 -1.6452 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2705 3.6152 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5367 2.2334 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4521 -1.9131 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1715 3.3279 1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5650 2.6655 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0102 2.6415 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0127 -1.8301 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9407 -3.1512 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2421 -2.1876 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 -1.1718 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 -2.8780 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 -2.2489 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6362 -2.3370 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9215 1.2498 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 2.9839 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9097 0.1216 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9886 -0.3230 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2511 1.7717 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9386 -0.1291 -3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5040 1.5643 -2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6809 -2.3604 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 1.1753 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 2.3103 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7713 -2.4903 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0859 -1.5214 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5992 -0.2644 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9812 -1.0562 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7409 -0.2002 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1592 -0.1970 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8049 1.5860 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1523 2.6933 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8589 -1.2474 2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5183 0.3903 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8997 0.5610 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6072 1.4255 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 3.8276 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 2.6926 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2205 3.7935 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0295 4.5276 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9475 3.0290 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 2.1798 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0151 4.2073 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4857 2.5088 2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6432 2.8589 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1027 3.4873 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1191 3.6336 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5977 1.9488 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 -3.9485 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2066 -3.5130 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0700 -2.2352 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6692 -3.8206 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 -2.6660 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -2.8255 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 2 0 0 0 0
2 33 2 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 20 1 0 0 0 0
6 23 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 37 1 0 0 0 0
8 19 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 40 1 0 0 0 0
11 21 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 26 2 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 24 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 28 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 27 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 35 2 0 0 0 0
24 27 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 33 1 0 0 0 0
30 36 2 0 0 0 0
31 34 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 34 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 36 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9R,10R)-5-[(1S,9S,10R)-6-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-en-3-yl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
4.2 InChl
InChI=1S/C30H40N4O2/c35-28-10-8-23(29-22-14-21(18-34(28)29)26-6-2-4-12-32(26)16-22)24-7-9-27-19-13-20(17-33(27)30(24)36)25-5-1-3-11-31(25)15-19/h7,9,19-22,25-26H,1-6,8,10-18H2/t19-,20-,21+,22+,25-,26-/m1/s1
4.3 InChlKey
GUEYPHNOECJYSV-NINLBKSHSA-N
4.4 Canonical SMILES
C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4C3=C(CCC4=O)C5=CC=C6[C@@H]7C[C@H](CN6C5=O)[C@H]8CCCCN8C7
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
