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
-2.1084 -0.5511 2.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4499 0.8426 2.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5692 2.0992 0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6617 -4.1167 0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7116 -3.7720 -3.0871 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7685 -0.8140 -1.4534 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9216 -2.5165 -1.2941 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5700 -2.1010 0.6804 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1129 1.0270 -0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 3.3826 -0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 3.4693 -1.6880 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 4.4245 0.5117 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6931 -2.0545 -1.9073 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9319 -0.8486 -2.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8990 0.5594 -2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 -1.9014 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5641 0.6548 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7099 -0.7352 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 0.0209 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2737 -2.8939 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6277 0.0856 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5616 -1.0941 0.9451 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3384 -0.1913 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7697 1.3518 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8581 -1.7100 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 -1.8265 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 -3.0138 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 0.7842 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7208 -0.5965 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3957 1.4173 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8221 -3.3368 -1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8188 -0.3052 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5642 -2.6522 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 -2.4392 2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9981 -3.6855 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3981 1.9809 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5303 -1.8933 2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1428 2.6788 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1037 1.9315 3.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7714 1.3635 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 3.7761 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 3.8672 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4111 4.7930 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4088 4.5391 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3878 -2.8673 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8956 -0.9788 -3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1727 -0.8705 -3.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3626 1.2608 -2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8593 0.8994 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 -2.2277 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 -3.7704 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1988 -0.4088 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1888 0.7141 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2263 1.8424 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5554 -0.8880 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8579 -3.0581 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3682 0.2534 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9445 -3.5134 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4875 -3.0400 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8479 -2.1340 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5308 -2.7750 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0977 -1.7760 3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 -3.3212 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1310 1.3622 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4468 -2.7754 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7517 -4.2139 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6680 -4.3293 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8930 1.4652 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1039 2.7084 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 -2.2485 3.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2140 -2.5435 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 -1.9443 2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 3.3841 -2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4722 1.9215 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 1.8366 4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 2.8860 3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0371 1.9056 3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6180 2.0409 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8565 0.5421 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8020 0.9731 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0289 3.6335 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3853 3.6223 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0362 5.3148 1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 4.8445 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 37 1 0 0 0 0
2 28 1 0 0 0 0
2 39 1 0 0 0 0
3 30 1 0 0 0 0
3 40 1 0 0 0 0
4 27 2 0 0 0 0
5 31 2 0 0 0 0
6 32 2 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
7 50 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
8 56 1 0 0 0 0
9 32 1 0 0 0 0
9 36 1 0 0 0 0
9 64 1 0 0 0 0
10 38 1 0 0 0 0
10 41 1 0 0 0 0
10 81 1 0 0 0 0
11 41 2 0 0 0 0
11 42 1 0 0 0 0
12 41 1 0 0 0 0
12 43 2 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 19 1 0 0 0 0
17 24 2 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 21 2 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
22 32 1 0 0 0 0
22 52 1 0 0 0 0
23 29 1 0 0 0 0
23 53 1 0 0 0 0
24 30 1 0 0 0 0
24 54 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 29 2 0 0 0 0
28 30 2 0 0 0 0
29 57 1 0 0 0 0
31 35 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
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 38 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
42 44 2 0 0 0 0
42 82 1 0 0 0 0
43 44 1 0 0 0 0
43 83 1 0 0 0 0
44 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]butanamide
4.2 InChl
InChI=1S/C32H40N6O6/c1-18(2)28(31(41)33-14-15-36-32-34-12-7-13-35-32)38-24-11-9-21-22(17-25(24)40)23(37-19(3)39)10-8-20-16-26(42-4)29(43-5)30(44-6)27(20)21/h7,9,11-13,16-18,23,28H,8,10,14-15H2,1-6H3,(H,33,41)(H,37,39)(H,38,40)(H,34,35,36)/t23-,28-/m0/s1
4.3 InChlKey
VNOTVVGONPZJBD-FIPFOOKPSA-N
4.4 Canonical SMILES
CC(C)[C@@H](C(=O)NCCNC1=NC=CC=N1)NC2=CC=C3C(=CC2=O)[C@H](CCC4=CC(=C(C(=C43)OC)OC)OC)NC(=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
