3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
1.9413 2.9556 -1.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2481 1.1749 -1.6105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0661 5.2093 -1.8009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8096 0.4952 2.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1486 -1.0540 -2.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3532 -0.4350 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7573 -0.9194 0.1366 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 -3.4168 1.3031 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 -4.8619 0.1473 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 1.2225 2.3942 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0237 2.2939 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4785 -0.2111 1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5413 2.2323 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6220 1.2688 3.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 3.2476 -0.1305 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5261 -0.4482 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5190 -0.5564 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 3.2875 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 2.6423 4.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3659 -0.3761 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8920 -0.8450 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9329 -0.6964 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8835 1.9507 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9491 -1.6502 -2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3257 1.6749 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 0.2074 -0.6788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4106 -2.7676 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3118 4.0374 -2.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 0.0344 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -2.5391 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8644 -4.0704 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0127 -0.6810 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0827 3.5808 -3.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8565 0.3465 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0274 -0.4359 -1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8825 -3.5955 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2993 -5.0690 -0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2334 0.1884 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4043 -0.5939 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 -2.1477 1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 -1.3675 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0073 -0.2817 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9471 0.9695 3.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 1.4688 2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2449 3.2941 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6477 2.2011 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4920 -0.4617 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6478 -0.9263 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 1.2233 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9056 2.4294 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 0.5437 4.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5852 0.9728 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4787 4.2352 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 4.0026 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8429 3.6212 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1186 3.3895 3.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 2.9896 4.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 2.6056 5.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6479 0.3823 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5062 0.0445 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9263 -1.7996 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2417 -0.0446 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2483 -0.6825 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 -2.0127 -2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1675 -1.3906 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 1.9637 0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9613 2.3412 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4882 -0.0893 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 -1.5294 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 -4.3086 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9984 3.0760 -2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 4.4482 -3.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4648 2.9121 -3.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2112 0.7045 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 -0.6795 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -6.1009 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4182 -4.2608 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3754 -1.5677 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 -2.3550 2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5636 -1.2168 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7218 -0.7686 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5727 1.1652 3.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2154 0.2100 3.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4765 1.9207 2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 28 1 0 0 0 0
2 23 2 0 0 0 0
3 28 2 0 0 0 0
4 38 1 0 0 0 0
4 43 1 0 0 0 0
5 39 1 0 0 0 0
5 80 1 0 0 0 0
6 42 1 0 0 0 0
6 81 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 36 1 0 0 0 0
8 40 1 0 0 0 0
8 77 1 0 0 0 0
9 36 2 0 0 0 0
9 37 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 44 1 0 0 0 0
11 13 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 16 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 19 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 18 1 0 0 0 0
15 53 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 24 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 63 1 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 29 1 0 0 0 0
26 32 1 0 0 0 0
26 68 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 33 1 0 0 0 0
29 34 1 0 0 0 0
29 35 2 0 0 0 0
30 36 1 0 0 0 0
30 69 1 0 0 0 0
31 37 2 0 0 0 0
31 70 1 0 0 0 0
32 41 3 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 38 2 0 0 0 0
34 74 1 0 0 0 0
35 39 1 0 0 0 0
35 75 1 0 0 0 0
37 76 1 0 0 0 0
38 42 1 0 0 0 0
39 42 2 0 0 0 0
40 41 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
43 82 1 0 0 0 0
43 83 1 0 0 0 0
43 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(10R,13R,17R)-17-(3,4-dihydroxy-5-methoxyphenyl)-10-ethyl-15-oxo-6,21,23-triazatricyclo[20.3.1.04,8]hexacosa-1(26),4(8),6,22,24-pentaen-18-yn-13-yl] acetate
4.2 InChl
InChI=1S/C34H41N3O6/c1-4-23-8-10-30(43-22(2)38)19-29(39)16-25(27-17-31(40)34(41)32(18-27)42-3)6-5-12-36-33-15-24(11-13-37-33)7-9-26-20-35-21-28(26)14-23/h11,13,15,17-18,21,23,25,30,40-41H,4,7-10,12,14,16,19-20H2,1-3H3,(H,36,37)/t23-,25-,30-/m1/s1
4.3 InChlKey
DXBCQRNMZJASEW-BSYIANFGSA-N
4.4 Canonical SMILES
CC[C@@H]1CC[C@H](CC(=O)C[C@@H](C#CCNC2=NC=CC(=C2)CCC3=C(C1)C=NC3)C4=CC(=C(C(=C4)OC)O)O)OC(=O)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
