3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
6.5030 -0.1377 0.2222 Si 0 0 0 0 0 0 0 0 0 0 0 0
5.3322 0.9095 -0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3026 -0.4679 0.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 2.4973 0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1346 -3.2268 0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8016 1.6239 1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5852 -1.5132 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 1.1646 -0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1815 0.7019 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2894 -1.2614 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 -0.1582 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 -2.3149 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8575 0.0045 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6570 0.3209 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7589 1.3438 0.0598 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2404 -0.2903 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6206 1.1985 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1107 1.9117 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 -1.3656 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9588 -0.9895 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0395 -0.7127 1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6535 -1.6665 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 0.7602 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8675 -2.0279 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8337 -0.1823 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1541 1.0689 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9737 0.9556 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0959 1.7711 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3745 -1.4542 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7052 -2.7217 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2357 -0.2226 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0271 0.8550 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 2.2268 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 2.1798 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8924 2.3817 -2.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 -3.1624 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3645 -2.9680 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -2.9018 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0013 -0.6582 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3618 -1.1588 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2214 0.1963 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9059 1.9158 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7269 0.3742 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5924 1.7037 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3686 2.6500 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8558 1.6136 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0787 2.4252 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9106 0.1420 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1010 -1.2743 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8103 -1.3672 2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9335 -1.3905 -1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4104 -2.3522 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 -2.2113 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0359 1.8173 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4731 0.9267 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8961 2.5227 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7119 -1.7589 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4725 -2.3176 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5359 -2.7518 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0010 -3.4727 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -1.1696 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 3.1997 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8818 3.1061 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4219 3.1742 -1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2166 2.8407 -3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1444 1.6334 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0333 3.1919 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3359 -3.2126 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6238 -4.1604 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 -2.4889 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 27 1 0 0 0 0
3 29 1 0 0 0 0
3 32 1 0 0 0 0
4 15 1 0 0 0 0
4 67 1 0 0 0 0
5 24 2 0 0 0 0
6 32 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 13 2 0 0 0 0
8 26 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 19 2 0 0 0 0
11 13 1 0 0 0 0
11 23 2 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
14 23 1 0 0 0 0
15 28 1 0 0 0 0
15 32 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 25 1 0 0 0 0
19 30 1 0 0 0 0
20 24 1 0 0 0 0
20 29 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
25 26 2 0 0 0 0
25 31 1 0 0 0 0
26 33 1 0 0 0 0
27 31 2 0 0 0 0
27 34 1 0 0 0 0
28 35 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 36 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
33 34 2 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(19S)-7-[tert-butyl(dimethyl)silyl]oxy-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
4.2 InChl
InChI=1S/C28H34N2O5Si/c1-8-17-18-12-16(35-36(6,7)27(3,4)5)10-11-22(18)29-24-19(17)14-30-23(24)13-21-20(25(30)31)15-34-26(32)28(21,33)9-2/h10-13,33H,8-9,14-15H2,1-7H3/t28-/m0/s1
4.3 InChlKey
VGHKLODYUATOOJ-NDEPHWFRSA-N
4.4 Canonical SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O[Si](C)(C)C(C)(C)C
4.5 lsomeric SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O[Si](C)(C)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
