3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 90 0 1 0 0 0 0 0999 V2000
1.9033 0.7275 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3567 1.0382 1.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5949 -2.9725 -0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6741 -2.0360 -1.3799 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0356 3.0639 0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 3.4417 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1372 5.0945 0.3916 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 3.9231 0.5751 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 1.1113 -1.2172 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0892 1.8254 0.2599 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0600 0.2782 -2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3270 1.1743 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 -1.6622 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 -0.7770 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6495 -0.9410 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9748 0.1272 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -1.1429 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 -0.5041 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9931 0.2459 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1064 0.7774 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 -2.1888 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2478 -1.6548 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4072 -3.3231 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6502 -2.5983 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 1.8740 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3506 2.7599 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 -2.2905 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2005 -1.9947 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8857 -3.5117 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5988 -3.2544 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4743 -3.6217 2.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 -4.5496 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0564 -3.8611 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 -3.8668 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3706 -2.6909 -2.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7249 -4.6228 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 -4.1720 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8966 4.2632 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 3.1346 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3193 3.1352 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2841 4.4929 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 4.3975 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9848 4.7721 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 4.5405 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3971 2.0382 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5851 1.8059 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4451 2.3981 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8707 0.9085 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 -0.0800 -2.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9122 0.6809 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9755 1.9431 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3934 -0.6160 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1558 -1.5793 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6014 0.6195 -2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8837 -0.4222 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0062 1.2631 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7868 2.2797 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9534 2.2448 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9996 3.5730 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6561 -1.4179 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 -1.2818 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5130 -2.9860 2.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 -4.6387 2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6458 -5.4232 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3798 -4.5858 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7668 -4.5839 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6461 -3.2945 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5681 -4.3825 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6818 -3.3517 -2.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7399 -1.9425 -3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2008 -3.2608 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3966 -5.5699 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5494 -5.1492 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2585 2.3135 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2294 4.9349 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 4.8393 2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6362 5.5410 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4455 5.6024 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0741 3.9713 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6125 4.3103 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 2.0715 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7914 2.1294 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6633 1.0598 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 20 2 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
3 34 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
4 35 1 0 0 0 0
5 25 1 0 0 0 0
5 38 1 0 0 0 0
5 40 1 0 0 0 0
6 26 1 0 0 0 0
6 39 1 0 0 0 0
6 41 1 0 0 0 0
7 38 2 0 0 0 0
7 42 1 0 0 0 0
8 39 2 0 0 0 0
8 43 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
9 46 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 26 1 0 0 0 0
10 47 1 0 0 0 0
11 15 1 0 0 0 0
11 48 1 0 0 0 0
11 49 1 0 0 0 0
12 16 1 0 0 0 0
12 50 1 0 0 0 0
12 51 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 29 2 0 0 0 0
27 60 1 0 0 0 0
28 30 2 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 36 1 0 0 0 0
30 31 1 0 0 0 0
30 37 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 36 2 0 0 0 0
32 64 1 0 0 0 0
33 37 2 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
38 44 1 0 0 0 0
39 45 1 0 0 0 0
40 42 2 0 0 0 0
40 74 1 0 0 0 0
41 43 2 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
45 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-methyl-3-[(2-methylimidazol-1-yl)methyl]-6-[[9-methyl-6-[(2-methylimidazol-1-yl)methyl]-5-oxo-7,8-dihydro-6H-carbazol-3-yl]methyl]-2,3-dihydro-1H-carbazol-4-one
4.2 InChl
InChI=1S/C37H38N6O2/c1-22-38-13-15-42(22)20-26-7-11-32-34(36(26)44)28-18-24(5-9-30(28)40(32)3)17-25-6-10-31-29(19-25)35-33(41(31)4)12-8-27(37(35)45)21-43-16-14-39-23(43)2/h5-6,9-10,13-16,18-19,26-27H,7-8,11-12,17,20-21H2,1-4H3
4.3 InChlKey
JTVFJNKLNVONRS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=CN1CC2CCC3=C(C2=O)C4=C(N3C)C=CC(=C4)CC5=CC6=C(C=C5)N(C7=C6C(=O)C(CC7)CN8C=CN=C8C)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
