3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-1.9171 1.7202 1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6233 -1.4605 1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 0.5443 -2.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9815 -0.4508 0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6827 -3.6691 0.5367 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 0.3396 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 2.5945 -0.9049 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8464 0.8882 -1.0915 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -2.9277 -0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6136 -1.3118 -0.9010 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8180 -2.2655 -1.0859 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6408 2.1915 -0.4642 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2660 -1.0831 0.0178 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6558 2.5264 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 -1.4334 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 -1.1152 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 2.5107 -0.7691 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2076 2.1716 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4548 0.1093 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0198 -1.8199 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5088 1.0470 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3538 3.8900 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0766 2.4989 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6245 -0.0379 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4807 -1.9731 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3373 -3.8824 -0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7090 3.1899 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 -0.3140 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2155 1.3365 1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0280 -1.5096 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7249 -3.2455 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 0.9848 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 -4.6056 1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1529 2.3685 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3116 2.1931 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7217 2.9301 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4741 -1.3519 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6102 1.7981 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -2.5080 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 -0.9257 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5555 3.0591 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9999 0.7843 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 2.9248 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8484 0.8749 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3529 4.6800 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1107 4.1489 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3837 3.9045 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1901 3.2062 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8032 2.7718 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3496 1.5030 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 -2.9907 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2853 -4.6243 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3366 -3.1446 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8021 3.1495 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4119 4.2442 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3570 2.7386 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3376 -1.7015 -1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3232 1.4880 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9147 -2.1071 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0378 -1.2261 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4728 0.8492 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1206 -5.0373 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 -3.9311 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8506 -5.4178 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9853 -2.0153 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 3.3165 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0265 3.0079 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 28 2 0 0 0 0
5 31 2 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
6 42 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
8 44 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
9 53 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 57 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 65 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 25 2 0 0 0 0
17 21 1 0 0 0 0
17 27 1 0 0 0 0
17 41 1 0 0 0 0
19 24 1 0 0 0 0
19 29 2 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 32 2 0 0 0 0
25 51 1 0 0 0 0
26 31 1 0 0 0 0
26 33 1 0 0 0 0
26 52 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 30 1 0 0 0 0
29 34 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
32 35 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
4.2 InChl
InChI=1S/C24H32N6O5/c1-12(2)20-24(35)28-14(4)22(33)29-18(9-15-10-25-17-8-6-5-7-16(15)17)23(34)27-13(3)21(32)26-11-19(31)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)/t13-,14-,18-,20-/m0/s1
4.3 InChlKey
VBQDUSUKSGAFMN-OACKDKIBSA-N
4.4 Canonical SMILES
CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C
4.5 lsomeric SMILES
C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C
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
