3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 88 0 1 0 0 0 0 0999 V2000
-3.6942 -0.1643 -0.5943 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 0.8022 0.6843 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7655 -0.6449 -0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 4.1663 -3.6803 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0969 1.4290 1.7859 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1291 2.9203 3.1411 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3303 3.6491 1.7348 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8527 -1.3775 0.6657 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2253 -0.1267 1.5130 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7351 -2.2271 1.3294 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1628 0.9117 0.7980 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9652 0.6409 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4977 -1.4107 1.7422 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0201 -2.3198 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 -0.2430 2.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9077 0.4480 -0.4808 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4212 -1.8402 0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9144 -0.6980 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3839 -3.3970 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7304 -3.5229 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3181 -3.9882 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3042 -0.9088 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5162 1.6291 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 -4.4295 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9837 -5.1591 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -0.7350 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1373 2.7411 2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7319 2.3686 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8557 1.9661 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3636 -5.5337 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 -5.8833 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2872 3.4454 -2.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 -0.9743 1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4110 3.0429 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6267 3.7825 -2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9338 -0.6854 1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1466 -0.2362 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4762 5.0023 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 0.1415 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7425 0.0442 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0657 0.5184 -1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6674 0.9600 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9873 1.4899 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1012 1.9340 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4581 2.4721 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 -0.9945 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 -0.4884 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1417 -2.6568 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 1.7311 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 1.4197 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 1.1621 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1349 -2.0861 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -0.6341 3.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 0.3720 2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 0.0540 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 -1.5456 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1548 -2.6503 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8433 -0.3579 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1979 -1.0967 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 -3.7822 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7592 0.7683 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7966 -4.2101 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0549 -5.4449 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 2.1131 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4993 1.4486 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1062 -6.1958 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7396 -6.7607 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 -1.3354 2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4518 3.3112 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3142 3.8221 3.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7129 2.1472 3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0708 4.6201 -3.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7098 -0.8161 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 5.4149 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7341 5.6484 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2944 5.0397 3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0659 4.8720 -4.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1085 -0.3522 -2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5440 0.5291 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9825 2.0716 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0358 2.2118 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4397 3.5627 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 37 1 0 0 0 0
2 39 1 0 0 0 0
2 42 1 0 0 0 0
3 22 2 0 0 0 0
4 32 1 0 0 0 0
4 77 1 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
5 61 1 0 0 0 0
6 27 1 0 0 0 0
6 70 1 0 0 0 0
6 71 1 0 0 0 0
7 27 2 0 0 0 0
7 38 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 46 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 47 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
10 48 1 0 0 0 0
11 16 1 0 0 0 0
11 49 1 0 0 0 0
12 15 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 22 1 0 0 0 0
13 52 1 0 0 0 0
14 17 1 0 0 0 0
14 20 2 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
16 55 1 0 0 0 0
17 18 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 21 2 0 0 0 0
19 60 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 30 2 0 0 0 0
24 62 1 0 0 0 0
25 31 2 0 0 0 0
25 63 1 0 0 0 0
26 33 2 0 0 0 0
28 32 1 0 0 0 0
28 64 1 0 0 0 0
29 34 2 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
32 35 2 0 0 0 0
33 36 1 0 0 0 0
33 68 1 0 0 0 0
34 35 1 0 0 0 0
34 69 1 0 0 0 0
35 72 1 0 0 0 0
36 37 2 0 0 0 0
36 73 1 0 0 0 0
37 39 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
40 78 1 0 0 0 0
41 42 2 0 0 0 0
41 79 1 0 0 0 0
42 43 1 0 0 0 0
43 44 3 0 0 0 0
44 45 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,2R,5S,6R,7R,18S)-7-(3-hydroxyphenyl)-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophene-2-carbonyl]-6-tetracyclo[8.7.1.05,18.011,16]octadeca-10,12,14,16-tetraenyl]-2-methylguanidine
4.2 InChl
InChI=1S/C38H37N3O2S2/c1-3-7-25-12-17-32(44-25)33-18-19-34(45-33)37(43)29-15-16-30-35-28(26-11-5-4-8-23(26)21-31(29)35)14-13-27(36(30)41-38(39)40-2)22-9-6-10-24(42)20-22/h4-6,8-12,17-21,27,29-31,35-36,42H,13-16H2,1-2H3,(H3,39,40,41)/t27-,29-,30+,31-,35-,36+/m1/s1
4.3 InChlKey
ZNVTVEWHSFCFRX-UOADZTGMSA-N
4.4 Canonical SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)[C@@H]3CC[C@H]4[C@@H]5[C@@H]3C=C6C=CC=CC6=C5CC[C@@H]([C@@H]4NC(=NC)N)C7=CC(=CC=C7)O
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
