3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
3.6559 0.2193 -1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1654 3.0049 1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1540 1.1542 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6541 0.6693 1.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6683 1.0892 -0.1243 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9753 2.2573 -0.7598 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 -2.2319 1.4216 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2780 0.6407 -1.4089 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1334 0.1798 0.7388 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0185 -0.8213 -1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3147 -1.2194 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 -1.7049 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7663 0.9691 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 2.4310 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8475 3.1655 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1657 -3.0767 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6348 0.3477 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7911 -3.3825 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3157 2.7996 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9409 2.4565 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 -4.0948 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4841 0.1575 1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1633 0.6918 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9499 -4.6591 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 -5.3758 -0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0846 3.0271 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3727 2.9852 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5053 -5.6513 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8618 0.3114 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 0.8457 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3903 0.6557 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8266 0.8171 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5444 1.3420 -1.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8955 1.2924 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1169 0.4662 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 -0.8593 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8004 -1.1915 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 3.4369 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 4.0664 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 -2.1547 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2900 3.8831 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9425 2.3751 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 1.3656 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -3.8956 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0851 -0.1115 2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 0.8430 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 -4.8757 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -6.1639 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5757 2.8730 2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9220 4.1034 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1128 2.5301 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8171 2.7087 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0016 2.5662 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4002 4.0767 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6414 -6.6534 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5058 0.1586 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9075 1.1132 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6429 1.6046 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9463 2.1595 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0958 0.4156 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 32 1 0 0 0 0
3 33 1 0 0 0 0
4 32 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 40 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 2 0 0 0 0
12 16 1 0 0 0 0
14 15 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
22 29 1 0 0 0 0
22 45 1 0 0 0 0
23 30 2 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 28 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[(8R)-6-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
4.2 InChl
InChI=1S/C26H27N3O4/c1-15(2)13-28-14-22(30)29-21(25(28)31)12-19-18-6-4-5-7-20(18)27-23(19)24(29)16-8-10-17(11-9-16)26(32)33-3/h4-11,15,21,24,27H,12-14H2,1-3H3/t21-,24?/m1/s1
4.3 InChlKey
OTFJMEARBNXNJZ-CILPGNKCSA-N
4.4 Canonical SMILES
CC(C)CN1CC(=O)N2[C@@H](C1=O)CC3=C(C2C4=CC=C(C=C4)C(=O)OC)NC5=CC=CC=C35
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
