3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95101 0 1 0 0 0 0 0999 V2000
4.3479 0.7145 2.9788 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 3.8039 -0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5589 -0.8379 1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8475 2.7454 -1.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 2.4144 1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1027 -0.5723 1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 2.0894 3.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7604 -1.7534 -0.8346 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3179 -3.5019 -0.3037 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2215 -0.1132 -1.5328 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2740 1.3709 -0.6297 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5407 1.6249 -1.4833 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5321 0.4518 -1.4534 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9890 0.2082 0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4757 2.6563 -0.9638 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9778 2.0674 -2.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7169 1.2077 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7070 2.8652 -2.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0579 -0.9352 0.1463 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7381 0.7207 -2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7368 0.0786 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4793 0.1080 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7664 -0.4015 -2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1833 -0.6280 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 2.6189 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4806 -2.3309 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5978 -1.0016 1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4755 -0.5082 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 2.4179 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8829 -0.8806 1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9173 -0.6527 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1615 2.2388 2.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6692 2.2640 2.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5099 -0.2547 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 -1.0586 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6984 -0.2010 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6179 -1.8015 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7813 -0.9776 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 -1.1317 1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7827 0.5979 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5632 -2.6038 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9620 -0.9285 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 -1.9414 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9520 0.6293 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 -2.6789 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0414 -0.1356 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4734 -4.2639 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9314 -3.5859 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3286 -0.9189 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3475 0.7050 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0738 2.4973 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0307 -0.4450 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4753 1.1335 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6898 2.6867 -3.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 1.2078 -3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8995 0.9528 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1939 2.1124 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 2.4912 -3.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 3.9226 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2107 1.6726 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4096 0.8210 -3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1235 0.1722 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5996 -0.0469 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0751 -0.8058 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3520 -1.3262 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6247 -0.1400 -2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7552 -2.6673 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9746 -2.3606 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2745 -3.0886 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8931 -1.1902 2.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 4.5931 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2436 -0.2821 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 3.2190 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 1.4418 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1965 -0.9565 2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0683 2.4803 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9764 3.0892 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 -0.5968 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7712 1.2151 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 -3.1702 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0053 -1.5368 -2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 -1.9647 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7594 1.2617 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4238 -4.8502 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -4.9798 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 -3.6042 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -4.2446 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -2.6067 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -3.9995 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3040 -0.7958 -3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5759 -0.6279 -3.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2280 -1.9858 -2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7302 0.3960 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0757 1.7660 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1837 0.6184 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 15 1 0 0 0 0
2 71 1 0 0 0 0
3 21 2 0 0 0 0
4 25 2 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 31 2 0 0 0 0
7 32 2 0 0 0 0
8 37 2 0 0 0 0
8 38 1 0 0 0 0
9 45 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 46 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 51 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
13 52 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
14 53 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 21 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 24 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 30 2 0 0 0 0
27 70 1 0 0 0 0
28 31 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 31 1 0 0 0 0
30 75 1 0 0 0 0
32 33 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 39 1 0 0 0 0
36 38 2 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
38 42 1 0 0 0 0
39 43 2 0 0 0 0
39 78 1 0 0 0 0
40 44 2 0 0 0 0
40 79 1 0 0 0 0
41 45 2 0 0 0 0
41 80 1 0 0 0 0
42 46 2 0 0 0 0
42 81 1 0 0 0 0
43 45 1 0 0 0 0
43 82 1 0 0 0 0
44 46 1 0 0 0 0
44 83 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
48 87 1 0 0 0 0
48 88 1 0 0 0 0
48 89 1 0 0 0 0
49 90 1 0 0 0 0
49 91 1 0 0 0 0
49 92 1 0 0 0 0
50 93 1 0 0 0 0
50 94 1 0 0 0 0
50 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate
4.2 InChl
InChI=1S/C40H45N3O6S/c1-38-15-13-26(44)17-23(38)7-10-27-30-14-16-40(48,39(30,2)20-33(45)36(27)38)34(46)21-49-35(47)22-50-37-28-11-8-24(42(3)4)18-31(28)41-32-19-25(43(5)6)9-12-29(32)37/h8-9,11-13,15,17-19,27,30,36,48H,7,10,14,16,20-22H2,1-6H3/t27-,30-,36+,38-,39-,40-/m0/s1
4.3 InChlKey
JYRZNFYQWHJSJA-XFETZTPGSA-N
4.4 Canonical SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CSC4=C5C=CC(=CC5=NC6=C4C=CC(=C6)N(C)C)N(C)C)O)CCC7=CC(=O)C=C[C@]37C
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
