3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
110118 0 1 0 0 0 0 0999 V2000
2.1883 1.1885 -3.0800 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0138 2.9708 -3.6473 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 -5.7644 1.5993 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3267 1.3760 -0.8414 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4834 -0.0410 0.2980 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9467 2.0275 0.9780 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7590 1.3559 0.1870 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9180 -0.1953 0.1473 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2693 -1.7333 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3183 1.4870 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2702 -0.6194 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7958 -0.3183 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7708 -0.7993 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4722 -2.0880 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 -0.8187 -0.5766 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5317 1.9164 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 3.5831 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3866 1.2461 -2.0437 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0991 -2.7584 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7885 -1.7913 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5966 -0.2861 -2.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 1.7350 2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3034 -2.5454 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3671 -1.8538 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8813 4.3104 1.5555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6536 -2.3655 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0880 1.6012 -1.6303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0119 4.0547 3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3503 2.6315 3.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8974 5.8082 1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3168 3.0057 -1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7243 -2.9356 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6451 3.2662 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0302 2.8270 -0.8860 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9047 -2.3417 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 -4.1017 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 3.3110 -2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 -2.8408 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1212 3.5313 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 -4.6304 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2564 -4.0025 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4067 -2.1406 -0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0850 0.6602 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3440 -1.5909 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1948 -0.3200 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4282 -2.4033 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1448 0.0948 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3492 -1.9772 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2084 -0.7257 2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8339 1.5647 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8808 -0.5660 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1172 1.8595 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5139 1.9480 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3335 -0.2929 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 -1.7121 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6552 -0.2099 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5537 0.4215 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4417 -0.2183 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8775 -1.0435 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7219 -2.8587 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0994 -2.4701 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 -0.4631 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3518 2.9942 -1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4578 1.7974 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0086 3.8635 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9670 3.9533 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5269 1.5882 -3.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1323 -3.7790 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1562 -2.6525 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0653 -2.7044 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1812 -0.9414 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 -0.7934 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 -0.5322 -2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9333 0.7301 2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6635 -3.4986 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0355 -1.9122 -2.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5500 -0.8430 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3209 -2.3904 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9147 3.9196 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0150 -2.8005 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3294 -2.7112 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 0.9111 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 4.6948 3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0686 4.3188 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2530 2.3184 4.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0915 6.3190 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 5.9910 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8473 6.2647 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5540 3.2025 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 3.7758 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6806 4.3544 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5286 2.8573 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8536 -1.4570 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0585 -4.5961 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3637 4.4034 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2192 2.9314 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1310 3.2533 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0333 3.2864 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 4.6220 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2837 1.2203 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2237 -4.4318 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1273 -1.3304 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9481 -2.8500 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1386 0.1166 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 1.3398 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2902 -6.0655 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5639 -3.3856 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0596 1.0739 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1760 -2.6214 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 -0.3848 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 27 1 0 0 0 0
2 37 1 0 0 0 0
3 40 1 0 0 0 0
3106 1 0 0 0 0
4 34 1 0 0 0 0
4 43 1 0 0 0 0
4100 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 50 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 51 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
12 56 1 0 0 0 0
12 57 1 0 0 0 0
13 14 1 0 0 0 0
13 58 1 0 0 0 0
13 59 1 0 0 0 0
14 60 1 0 0 0 0
14 61 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
15 62 1 0 0 0 0
16 18 1 0 0 0 0
16 63 1 0 0 0 0
16 64 1 0 0 0 0
17 25 1 0 0 0 0
17 65 1 0 0 0 0
17 66 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
18 67 1 0 0 0 0
19 23 1 0 0 0 0
19 68 1 0 0 0 0
19 69 1 0 0 0 0
20 24 1 0 0 0 0
20 70 1 0 0 0 0
20 71 1 0 0 0 0
21 72 1 0 0 0 0
21 73 1 0 0 0 0
22 29 2 0 0 0 0
22 74 1 0 0 0 0
23 24 1 0 0 0 0
23 75 1 0 0 0 0
23 76 1 0 0 0 0
24 77 1 0 0 0 0
24 78 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
25 79 1 0 0 0 0
26 32 1 0 0 0 0
26 80 1 0 0 0 0
26 81 1 0 0 0 0
27 31 1 0 0 0 0
27 82 1 0 0 0 0
28 29 1 0 0 0 0
28 83 1 0 0 0 0
28 84 1 0 0 0 0
29 85 1 0 0 0 0
30 86 1 0 0 0 0
30 87 1 0 0 0 0
30 88 1 0 0 0 0
31 33 1 0 0 0 0
31 89 1 0 0 0 0
31 90 1 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
33 34 1 0 0 0 0
33 91 1 0 0 0 0
33 92 1 0 0 0 0
34 37 1 0 0 0 0
34 39 1 0 0 0 0
35 38 2 0 0 0 0
35 93 1 0 0 0 0
36 40 1 0 0 0 0
36 94 1 0 0 0 0
37 95 1 0 0 0 0
37 96 1 0 0 0 0
38 41 1 0 0 0 0
38 42 1 0 0 0 0
39 97 1 0 0 0 0
39 98 1 0 0 0 0
39 99 1 0 0 0 0
40 41 2 0 0 0 0
41101 1 0 0 0 0
42 44 1 0 0 0 0
42102 1 0 0 0 0
42103 1 0 0 0 0
43 45 1 0 0 0 0
43104 1 0 0 0 0
43105 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
45 47 2 0 0 0 0
46 48 1 0 0 0 0
46107 1 0 0 0 0
47 49 1 0 0 0 0
47108 1 0 0 0 0
48 49 2 0 0 0 0
48109 1 0 0 0 0
49110 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C45H61NOS2/c1-31-8-7-14-45(25-31)29-44(17-16-43(28-44)12-5-6-13-43)26-39-36-20-33-18-32(21-38(47)22-33)19-34-9-3-4-10-35(34)27-46-42(2)15-11-41(49-48-30-42)37(23-36)24-40(39)45/h3-4,7,9-10,14,18,21-22,31,36-37,39-41,46-47H,5-6,8,11-13,15-17,19-20,23-30H2,1-2H3/t31-,36-,37-,39-,40+,41-,42+,44+,45-/m0/s1
4.3 InChlKey
LEDBRCQWCQYGTC-OQGJOQFWSA-N
4.4 Canonical SMILES
C[C@H]1CC=C[C@]2(C1)C[C@]3(CCC4(C3)CCCC4)C[C@@H]5[C@H]2C[C@@H]6C[C@@H]5CC7=CC(=CC(=C7)CC8=CC=CC=C8CN[C@@]9(CC[C@@H]6SSC9)C)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
