3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 1 0 0 0 0 0999 V2000
-3.3553 -1.4947 -0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 2.9143 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 1.3232 1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9660 2.7651 0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7874 0.8216 -0.0714 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 0.7372 0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6258 -1.7247 1.0510 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5339 -0.0264 -1.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5946 0.4961 0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7977 -1.2630 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 -0.9734 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 -1.8092 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8414 -0.3800 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 1.9927 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6262 -3.1299 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8686 2.0687 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6706 1.2890 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5431 -3.0492 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7118 0.6394 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3607 -4.3904 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 1.6635 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 1.6379 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8751 0.9938 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2052 -4.1718 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -5.5205 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9237 -5.4106 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8172 2.3908 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2294 0.9186 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4499 2.3650 -2.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 2.7415 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3633 1.3348 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2135 2.3914 2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0657 1.8592 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 0.6086 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6162 0.7794 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4999 -2.0328 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -0.9594 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0053 2.3646 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3528 2.7917 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2120 -1.3684 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 -0.3869 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6933 1.2920 1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3441 -4.4923 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5783 1.3606 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8760 0.3202 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7313 2.0066 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9124 -4.0880 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 -6.4947 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 -6.3016 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4059 -0.1033 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2249 1.5725 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 2.6374 -3.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3784 3.3084 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2315 2.3657 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3218 1.2716 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4127 0.6831 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2791 2.5595 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7313 3.3165 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 2.0935 3.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8985 2.2904 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8009 0.8971 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3811 1.7145 -0.8469 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 21 1 0 0 0 0
3 32 1 0 0 0 0
4 27 1 0 0 0 0
4 33 1 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 16 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 15 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 24 2 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 25 1 0 0 0 0
20 43 1 0 0 0 0
21 27 1 0 0 0 0
22 29 2 0 0 0 0
22 44 1 0 0 0 0
23 28 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 30 2 0 0 0 0
28 31 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-6-butyl-2-(2,3-dimethoxyphenyl)-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/C26H29N3O4/c1-4-5-13-28-15-22(30)29-20(26(28)31)14-18-16-9-6-7-11-19(16)27-23(18)24(29)17-10-8-12-21(32-2)25(17)33-3/h6-12,20,24,27H,4-5,13-15H2,1-3H3/t20-,24?/m0/s1
4.3 InChlKey
CITJSBWKZIMZQM-QHELBMECSA-N
4.4 Canonical SMILES
CCCCN1CC(=O)N2[C@H](C1=O)CC3=C(C2C4=C(C(=CC=C4)OC)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
