3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
3.1134 0.0054 0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1141 0.5695 -1.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4694 -0.1898 1.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4985 -0.1984 1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7797 -0.1181 -0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9135 2.7068 -1.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9320 -1.1654 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2659 -0.1444 -0.9840 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4222 -1.1728 -0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8356 -0.6672 -2.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 -1.0750 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 -0.1145 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6313 -0.6693 1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3730 -2.3077 -0.0054 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3112 -0.1330 0.7193 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7765 -0.2238 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0302 0.5606 -0.4903 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8845 -0.5128 1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 -2.6107 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 -0.2111 -0.0544 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7314 -1.6969 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 0.0966 -2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7005 1.3477 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5935 0.7480 -0.3537 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5920 -0.0691 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6153 0.7076 1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 0.9981 1.1297 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3498 -2.6712 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7681 -1.5981 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8688 1.5914 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2032 0.3547 1.1922 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4135 -0.4040 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9759 2.0271 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2858 1.8412 0.8530 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4923 1.7970 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3881 2.6014 1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 0.0779 -3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 -1.5427 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -2.0340 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 -0.3311 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 0.2902 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0325 -1.3528 2.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2073 -3.2243 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6158 1.5832 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 0.2675 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2309 -1.4445 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -3.1051 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7444 -2.6339 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6306 -3.2525 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5612 -2.1642 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9450 -1.8471 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8963 1.1066 -2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 -0.6020 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 1.5173 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 1.7614 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1484 1.9735 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1030 0.3987 -2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 -1.1335 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 1.3949 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 0.0443 2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8573 1.6936 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4096 -1.7912 2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 -3.2220 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 -3.3224 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8383 -1.6973 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2975 -2.0479 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5087 -2.2336 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1994 1.7756 2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5986 2.5705 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 0.2058 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1903 -1.3739 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2444 -0.4861 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4339 2.9051 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0442 2.2589 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7441 1.9216 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3154 2.3214 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7273 0.0423 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3846 -1.0592 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3839 2.2478 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2856 2.5063 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3428 3.6665 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2886 -0.8437 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 35 1 0 0 0 0
3 27 1 0 0 0 0
3 77 1 0 0 0 0
4 31 1 0 0 0 0
4 78 1 0 0 0 0
5 32 1 0 0 0 0
5 82 1 0 0 0 0
6 35 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 21 1 0 0 0 0
14 28 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
15 29 1 0 0 0 0
16 18 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 30 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 34 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 76 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C30H46O6/c1-17-15-30(23(33)18(2)24(34)35-30)36-29(17)14-13-27(5)20-7-8-21-25(3,19(20)9-12-28(27,29)6)11-10-22(32)26(21,4)16-31/h17-18,21-23,31-33H,7-16H2,1-6H3/t17-,18-,21-,22+,23+,25-,26-,27+,28+,29+,30-/m1/s1
4.3 InChlKey
CBSGBWZNJGIOHF-WCUHBYDCSA-N
4.4 Canonical SMILES
CC1CC2(C(C(C(=O)O2)C)O)OC13CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)O)C)C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@]2([C@H]([C@H](C(=O)O2)C)O)O[C@@]13CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O)C)C)C
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
