3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
3.3150 -1.9685 1.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0119 -2.2703 1.9516 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7853 -1.2136 0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6030 0.3358 0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4503 4.5235 -0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4345 -1.9609 2.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2887 2.2193 0.2192 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1805 -1.5591 -1.2036 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3634 -0.8174 0.5440 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7588 1.5356 -0.4748 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2440 1.7438 1.6773 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 1.9303 -0.9795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4281 1.8673 -2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0819 0.5259 -2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 0.7342 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5940 -0.2368 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2208 -0.6048 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 -0.7831 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1713 -1.4628 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3240 0.9908 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9705 -0.3918 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 -1.7496 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5445 -1.6103 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4418 -1.0777 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8916 -1.2115 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7569 0.0310 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1727 -1.9330 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6816 3.4957 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5258 -2.7352 -1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0394 -2.8493 -2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7712 -2.9451 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2793 -3.1248 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4359 3.5163 1.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0409 -3.1925 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 -1.1099 2.6769 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2147 -3.6755 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4458 -0.1873 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8937 -1.9451 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3664 0.5003 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1139 1.2637 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5814 2.2379 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 2.3548 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7779 2.7647 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1132 3.0346 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6198 3.4381 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2915 3.5718 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8997 2.8185 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2213 2.6216 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 2.1721 -3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8956 0.7093 -3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3679 -0.1051 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 1.4540 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 2.0267 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6797 0.0277 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 -2.6923 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0275 -2.8391 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0768 -2.6944 -2.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1561 -3.6367 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9059 -0.9003 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4151 -1.9803 -2.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2635 -3.7369 -2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5876 -2.0418 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3776 -3.7926 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6627 -2.3106 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4606 -4.0540 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2573 2.7944 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8508 4.5135 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 3.2644 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1086 -3.3473 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6926 -4.0502 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8533 -0.7963 3.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3098 -1.6658 3.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4194 -0.2315 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5826 -4.0570 2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9613 -3.8884 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2735 -4.1807 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5069 -0.4423 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0378 -0.1171 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3487 0.7756 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7512 -0.9064 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4770 0.4090 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2386 1.0365 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2704 1.2658 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0342 2.6584 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8487 3.1430 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9623 3.8640 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3848 4.1010 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 35 1 0 0 0 0
2 23 1 0 0 0 0
2 36 1 0 0 0 0
3 24 1 0 0 0 0
3 37 1 0 0 0 0
4 26 2 0 0 0 0
5 28 2 0 0 0 0
6 38 2 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
7 52 1 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
8 59 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
9 80 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
10 83 1 0 0 0 0
11 40 2 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 16 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 17 1 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
16 21 2 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 19 2 0 0 0 0
19 23 1 0 0 0 0
20 26 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
23 24 2 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
27 56 1 0 0 0 0
28 33 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 34 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
34 38 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
39 40 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
42 44 2 0 0 0 0
43 45 1 0 0 0 0
43 84 1 0 0 0 0
44 46 1 0 0 0 0
44 85 1 0 0 0 0
45 46 2 0 0 0 0
45 86 1 0 0 0 0
46 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-benzimidazol-2-ylmethyl)hexanamide
4.2 InChl
InChI=1S/C35H41N5O6/c1-21(41)38-25-15-13-22-18-30(44-2)34(45-3)35(46-4)33(22)23-14-16-28(29(42)19-24(23)25)36-17-9-5-6-12-32(43)37-20-31-39-26-10-7-8-11-27(26)40-31/h7-8,10-11,14,16,18-19,25H,5-6,9,12-13,15,17,20H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)(H,39,40)/t25-/m0/s1
4.3 InChlKey
UKVQLDGCXOYSJB-VWLOTQADSA-N
4.4 Canonical SMILES
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCCCC(=O)NCC4=NC5=CC=CC=C5N4)OC)OC)OC
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
