3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 89 0 1 0 0 0 0 0999 V2000
-3.2393 1.2792 -1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3454 -0.1715 -2.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9128 -2.6708 -1.9364 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1551 3.8410 1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 0.6324 1.1855 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4616 0.1916 4.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 0.4129 2.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 2.6255 0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4260 0.0578 -1.0517 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2001 -1.8554 0.1908 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4178 -2.0140 -1.9777 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9095 -3.1805 -1.5336 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3990 -0.0415 2.4743 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3031 -1.5835 2.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4959 0.6959 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1417 -2.3309 1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 0.2773 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9779 -1.7682 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6780 -0.4972 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5207 3.2932 -0.6597 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4302 2.2002 -0.5546 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7922 1.7448 1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4831 0.0347 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5171 0.4503 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 2.0531 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9938 4.6280 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 -2.4880 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1231 2.6441 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7719 1.0549 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2113 3.5634 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5650 -0.6939 -1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8558 -1.9529 -1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 0.8792 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 4.5074 -2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6726 0.4878 3.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0060 1.0147 2.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9981 -1.2322 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 2.3734 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9647 -0.4594 -4.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1690 -2.4770 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7554 -3.0348 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1767 -4.1136 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0021 -4.7026 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2990 -3.6746 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1271 0.2722 3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 -1.9840 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 -1.8628 3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 -3.3900 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0874 -2.3256 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2990 2.9226 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0680 2.0344 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9148 2.0446 2.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0701 0.6895 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 0.0502 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8261 5.3417 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2506 5.0710 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 3.3440 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 -3.4678 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5058 0.6442 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 3.9342 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6988 2.6653 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9953 4.3199 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4575 3.9450 -2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 5.5026 -3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 4.0143 -3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3493 0.3890 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3628 0.4392 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7360 0.9262 3.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9073 2.0668 2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6325 3.2876 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5649 2.4771 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9817 2.2488 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9642 -0.0679 -4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9922 -1.5377 -4.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6778 0.0286 -4.9864 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9106 -3.1097 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4883 -1.4333 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1069 -2.7688 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5877 -4.9431 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2731 -3.8991 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3395 -5.5381 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 -3.9456 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2165 -5.0716 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9584 -2.8703 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1660 -3.3039 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6278 -4.5139 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 38 1 0 0 0 0
2 31 1 0 0 0 0
2 39 1 0 0 0 0
3 32 1 0 0 0 0
3 40 1 0 0 0 0
4 28 2 0 0 0 0
5 33 2 0 0 0 0
6 35 2 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
7 53 1 0 0 0 0
8 21 1 0 0 0 0
8 25 1 0 0 0 0
8 57 1 0 0 0 0
9 33 1 0 0 0 0
9 37 1 0 0 0 0
9 66 1 0 0 0 0
10 37 1 0 0 0 0
10 41 2 0 0 0 0
11 12 1 0 0 0 0
11 37 2 0 0 0 0
12 41 1 0 0 0 0
12 80 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
14 16 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 22 2 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 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 27 2 0 0 0 0
19 23 2 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
20 30 1 0 0 0 0
20 50 1 0 0 0 0
21 33 1 0 0 0 0
21 51 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
23 31 1 0 0 0 0
24 29 1 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 34 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 32 1 0 0 0 0
27 58 1 0 0 0 0
29 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 32 2 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
38 70 1 0 0 0 0
38 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
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 79 1 0 0 0 0
43 81 1 0 0 0 0
43 82 1 0 0 0 0
43 83 1 0 0 0 0
44 84 1 0 0 0 0
44 85 1 0 0 0 0
44 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pentanamide
4.2 InChl
InChI=1S/C32H42N6O6/c1-9-17(4)27(31(41)36-32-35-30(16(2)3)37-38-32)34-23-13-11-20-21(15-24(23)40)22(33-18(5)39)12-10-19-14-25(42-6)28(43-7)29(44-8)26(19)20/h11,13-17,22,27H,9-10,12H2,1-8H3,(H,33,39)(H,34,40)(H2,35,36,37,38,41)/t17-,22+,27+/m1/s1
4.3 InChlKey
VIJSGYLZHXBSLZ-DCMIEBIUSA-N
4.4 Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)NC1=NNC(=N1)C(C)C)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
