3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103107 0 1 0 0 0 0 0999 V2000
3.1022 2.7431 -0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4861 2.1603 -2.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8515 0.5999 -4.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 -1.9008 -3.7743 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 -5.8430 -0.4449 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2368 -4.8012 -1.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 0.9872 1.0411 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9633 -1.4118 1.3407 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0773 -0.4106 1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 1.6316 1.1325 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8355 1.8113 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 0.2037 0.7058 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5410 -0.9053 1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2884 1.7227 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 -1.9697 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 2.5936 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4438 2.8181 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5348 0.1153 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4745 -3.3233 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 3.3289 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7888 3.5278 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6644 0.0839 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0975 2.9767 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1394 -3.4337 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2169 -4.4713 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 0.1071 0.5045 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9751 4.6030 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2476 3.6620 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5805 0.2833 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 2.8719 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5981 -4.7050 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7030 1.5561 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 -1.0433 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5825 -5.6961 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0599 -0.8655 1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8337 -0.8627 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 1.6284 -2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 -2.2840 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7589 0.4535 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 -0.7651 -3.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4282 0.4821 -3.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6939 1.2575 3.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6636 -1.9283 2.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 -3.3468 1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4629 2.5942 3.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0287 -3.1689 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9467 2.4102 2.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3153 3.2852 4.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8466 0.6377 -5.9429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7539 0.8694 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1307 -2.2463 2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1337 -0.3029 2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0346 -0.8633 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 1.9824 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0762 2.8815 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8048 1.5664 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 0.0386 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 -0.5625 2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 -1.7683 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3797 2.1364 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1230 1.0213 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7420 -1.2995 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1792 -2.0872 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3761 2.3834 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6389 3.5559 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 4.4007 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2999 3.1339 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6065 2.8020 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8577 3.9854 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5439 -2.5520 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2595 -4.4227 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 1.0022 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1917 5.3641 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9452 4.1725 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9427 5.0982 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 4.6561 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 3.8313 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2934 3.4818 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 2.7412 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1173 -6.6215 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 -1.8563 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2869 2.6003 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2279 -2.4615 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8118 0.2318 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4581 1.0854 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1576 -5.7312 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3828 -4.0313 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6398 1.4578 3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0731 0.6356 3.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6290 -1.8045 3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -4.3138 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0217 3.2450 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4991 -3.9968 3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4143 1.6873 3.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4852 3.3594 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0909 2.0624 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7522 2.6825 5.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 4.2598 4.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2595 3.4538 4.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 -2.6740 -3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3416 0.7265 -6.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 -0.2835 -5.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1935 1.5049 -5.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 23 2 0 0 0 0
3 41 1 0 0 0 0
3 49 1 0 0 0 0
4 40 1 0 0 0 0
4100 1 0 0 0 0
5 31 2 0 0 0 0
5 34 1 0 0 0 0
6 31 1 0 0 0 0
6 86 1 0 0 0 0
6 87 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 50 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 51 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 54 1 0 0 0 0
11 55 1 0 0 0 0
11 56 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 57 1 0 0 0 0
13 58 1 0 0 0 0
13 59 1 0 0 0 0
14 17 1 0 0 0 0
14 60 1 0 0 0 0
14 61 1 0 0 0 0
15 19 1 0 0 0 0
15 62 1 0 0 0 0
15 63 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 64 1 0 0 0 0
17 65 1 0 0 0 0
18 22 3 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 23 1 0 0 0 0
20 66 1 0 0 0 0
20 67 1 0 0 0 0
21 27 1 0 0 0 0
21 68 1 0 0 0 0
21 69 1 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
24 31 1 0 0 0 0
24 70 1 0 0 0 0
25 34 2 0 0 0 0
25 71 1 0 0 0 0
26 29 1 0 0 0 0
26 33 1 0 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
28 30 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
29 32 1 0 0 0 0
29 36 2 0 0 0 0
30 32 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
32 37 2 0 0 0 0
33 35 1 0 0 0 0
33 38 2 0 0 0 0
34 80 1 0 0 0 0
35 39 1 0 0 0 0
35 43 2 0 0 0 0
36 40 1 0 0 0 0
36 81 1 0 0 0 0
37 41 1 0 0 0 0
37 82 1 0 0 0 0
38 44 1 0 0 0 0
38 83 1 0 0 0 0
39 42 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
40 41 2 0 0 0 0
42 45 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
43 46 1 0 0 0 0
43 90 1 0 0 0 0
44 46 2 0 0 0 0
44 91 1 0 0 0 0
45 47 1 0 0 0 0
45 48 1 0 0 0 0
45 92 1 0 0 0 0
46 93 1 0 0 0 0
47 94 1 0 0 0 0
47 95 1 0 0 0 0
47 96 1 0 0 0 0
48 97 1 0 0 0 0
48 98 1 0 0 0 0
48 99 1 0 0 0 0
49101 1 0 0 0 0
49102 1 0 0 0 0
49103 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,16R,18S,20S)-20-[(2-aminopyridin-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)phenyl]tricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
4.2 InChl
InChI=1S/C43H54N2O4/c1-5-6-9-29-20-31(21-30-18-19-45-43(44)24-30)22-33-15-17-37(36-11-8-7-10-32(36)13-12-28(2)3)38-27-41(48)42(49-4)25-34(38)14-16-35(46)26-40(47)39(33)23-29/h7-8,10-11,18-19,24-25,27-29,31,33,37,39,48H,5-6,9,12-14,16,20-23,26H2,1-4H3,(H2,44,45)/t29-,31+,33+,37+,39+/m0/s1
4.3 InChlKey
BOLSDWRSSPOGJW-CRMLFLAISA-N
4.4 Canonical SMILES
CCCC[C@H]1C[C@@H](C[C@H]2C#C[C@@H](C3=CC(=C(C=C3CCC(=O)CC(=O)[C@@H]2C1)OC)O)C4=CC=CC=C4CCC(C)C)CC5=CC(=NC=C5)N
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
