3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 1 0 0 0 0 0999 V2000
0.2113 -3.4213 0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 1.7160 -1.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3142 0.0788 2.6837 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6605 2.6444 1.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1591 2.3053 -0.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3330 1.3785 -0.4946 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6698 2.4160 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 -2.5711 0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2246 -2.2774 -0.7293 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0421 -0.2587 1.1631 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3454 -0.0505 0.4405 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4577 -1.7160 1.4696 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8617 -1.2645 -0.4277 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0857 0.4246 0.2557 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0208 1.1174 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6041 -3.2355 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 -2.3128 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4050 0.4004 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1264 -1.9292 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 1.0840 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5838 1.2385 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2815 -2.1473 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3849 1.4094 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 1.0489 1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6326 -1.8306 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6112 0.6930 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 2.4629 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5093 -0.5679 -2.1387 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3991 1.3450 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0093 1.8044 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1281 -0.4512 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7573 -0.6387 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9028 -0.3814 -3.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4156 1.4862 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6830 0.9080 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1581 0.2232 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4110 -0.8996 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1746 -0.2291 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3739 -0.0021 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 -2.4585 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0361 0.2949 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5152 -1.6914 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 -0.8487 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4872 -0.2783 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 -3.8424 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 -3.8935 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 -2.4916 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 -3.3183 2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 -1.6985 3.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -2.3993 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7528 2.0742 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0917 -2.2702 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 2.0049 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 0.4220 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2795 2.2909 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 0.9547 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0697 -2.6399 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6531 1.4129 2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 -0.0095 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 -2.7029 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7272 -1.7232 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7477 3.2483 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8940 0.2921 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9892 3.0731 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5464 -0.9887 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3618 -1.5328 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5005 -1.2233 -3.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0118 -0.3005 -4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4905 0.5335 -3.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2783 1.4294 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8145 -1.7820 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1684 -0.5950 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0925 -0.1680 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9473 -0.8741 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0392 0.8664 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 15 2 0 0 0 0
3 18 2 0 0 0 0
4 30 2 0 0 0 0
5 34 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 51 1 0 0 0 0
7 27 1 0 0 0 0
7 29 1 0 0 0 0
7 64 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
12 42 1 0 0 0 0
13 19 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
14 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 52 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 27 2 0 0 0 0
24 30 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 29 1 0 0 0 0
26 31 2 0 0 0 0
27 62 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
28 63 1 0 0 0 0
29 35 2 0 0 0 0
30 34 1 0 0 0 0
31 37 1 0 0 0 0
31 65 1 0 0 0 0
32 36 2 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 36 1 0 0 0 0
35 38 1 0 0 0 0
35 70 1 0 0 0 0
36 39 1 0 0 0 0
37 38 2 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7Z,9R,11Z,16R,19S)-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
4.2 InChl
InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24,27,29,33H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7-,18-14-/t17-,19?,22?,24+,27?,29?,31-,32?/m1/s1
4.3 InChlKey
RIZAHVBYKWUPHQ-ZQBBTYACSA-N
4.4 Canonical SMILES
C[C@@H]/1C/C=C\C2C3[C@](O3)(C(C4C2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
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
