3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96104 0 1 0 0 0 0 0999 V2000
-5.2699 3.1504 0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9760 0.4503 -0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7628 -1.8401 -0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5604 -1.6388 1.0260 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.5294 -1.5521 -2.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 -0.5942 2.5487 N 0 0 1 0 0 0 0 0 0 0 0 0
1.7832 1.9148 -1.6532 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8079 -0.5343 1.7219 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6785 0.6388 0.4400 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4670 0.8550 1.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4878 -1.4087 -0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2351 -0.1034 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2816 -0.6831 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9791 -1.6279 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0463 -1.3245 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6256 -0.3009 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0195 -0.9725 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5343 1.9464 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8180 -0.9804 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1652 -1.3453 -2.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8869 0.0033 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4654 -0.7150 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9568 -0.5315 -1.1698 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2904 -1.9367 -3.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 -1.7674 -0.0661 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4880 -0.8196 -1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 -1.5909 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8377 -0.4714 0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2203 -1.4534 -3.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6638 0.2656 1.3700 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5336 1.3132 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1142 -1.1829 -2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1467 0.9221 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 0.9077 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3581 -2.6115 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6918 1.5566 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2673 -1.9058 2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2935 -0.7300 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 2.9714 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0503 3.1593 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3572 -0.7281 2.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7473 -3.8914 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0106 4.1127 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8327 4.4249 -1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8510 -4.6262 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7998 5.3863 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2180 5.5378 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3768 0.3513 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 -0.6862 2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1450 1.5896 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8839 1.2403 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9482 -2.2676 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6240 0.5566 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1226 -0.3593 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 0.1914 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 -1.5369 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0267 -1.8357 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5172 -2.4376 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1147 1.7083 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7155 2.1280 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4877 -0.7322 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 -0.4291 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5311 -0.6704 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3176 -2.2647 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2063 -3.0200 -3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8859 -1.4239 -4.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3365 -1.6481 -3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 -1.4368 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 -2.5727 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5510 0.1771 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3596 1.1156 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 -1.7397 -4.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6595 3.8328 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2252 2.0716 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6213 1.2051 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3235 1.6629 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8597 -1.2634 -3.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 1.6527 2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 0.1974 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 -1.7664 2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6423 -2.5481 3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 1.7469 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8485 0.2505 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4765 -1.1590 3.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9006 -1.3697 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0123 -4.4450 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4681 4.0154 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 4.5419 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 -5.7009 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8261 -4.4597 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0535 -4.3764 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 6.2650 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0629 6.5350 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8010 1.3584 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8697 -0.2596 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5378 -0.0695 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 73 1 0 0 0 0
2 38 1 0 0 0 0
2 48 1 0 0 0 0
3 38 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 30 1 0 0 0 0
6 37 1 0 0 0 0
6 41 1 0 0 0 0
7 33 1 0 0 0 0
7 40 1 0 0 0 0
7 82 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 50 1 0 0 0 0
10 18 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 52 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
13 17 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 16 1 0 0 0 0
14 57 1 0 0 0 0
14 58 1 0 0 0 0
15 17 2 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 29 1 0 0 0 0
21 31 1 0 0 0 0
21 61 1 0 0 0 0
22 26 2 0 0 0 0
22 62 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 33 1 0 0 0 0
23 63 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 35 1 0 0 0 0
25 64 1 0 0 0 0
26 32 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 30 1 0 0 0 0
28 38 1 0 0 0 0
28 70 1 0 0 0 0
29 32 2 0 0 0 0
29 72 1 0 0 0 0
30 34 1 0 0 0 0
30 71 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
33 36 2 0 0 0 0
34 36 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
35 37 1 0 0 0 0
35 42 2 0 0 0 0
36 39 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
39 40 1 0 0 0 0
39 43 2 0 0 0 0
40 44 2 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
42 45 1 0 0 0 0
42 86 1 0 0 0 0
43 46 1 0 0 0 0
43 87 1 0 0 0 0
44 47 1 0 0 0 0
44 88 1 0 0 0 0
45 89 1 0 0 0 0
45 90 1 0 0 0 0
45 91 1 0 0 0 0
46 47 2 0 0 0 0
46 92 1 0 0 0 0
47 93 1 0 0 0 0
48 94 1 0 0 0 0
48 95 1 0 0 0 0
48 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,12S,14S,15E,18S)-15-ethylidene-12-[(1S,12S,13S,14R,15E)-15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
4.2 InChl
InChI=1S/C41H48N4O3/c1-6-22-19-43(3)36-17-30-25-10-8-9-11-33(25)42-39(30)28(15-27(22)38(36)41(47)48-5)24-12-13-34-29(14-24)31-18-35-32(21-46)26-16-37(40(31)44(34)4)45(35)20-23(26)7-2/h6-14,26-28,32,35-38,42,46H,15-21H2,1-5H3/b22-6-,23-7-/t26-,27+,28-,32-,35-,36+,37-,38-/m0/s1
4.3 InChlKey
GDDCFKNGZKUROH-VYEPQLJCSA-N
4.4 Canonical SMILES
C/C=C\1/CN([C@@H]2CC3=C([C@@H](C[C@H]1[C@@H]2C(=O)OC)C4=CC5=C(C=C4)N(C6=C5C[C@H]7[C@H]([C@H]\8C[C@@H]6N7C/C8=C/C)CO)C)NC9=CC=CC=C39)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
