3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101104 0 1 0 0 0 0 0999 V2000
3.3241 -1.9434 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 0.3170 -0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2698 1.1678 1.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0515 1.0437 2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7910 2.9966 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0364 3.6925 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4383 0.8417 -2.0053 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4343 -1.2134 -0.2715 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1611 -1.2445 -0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3874 -1.3103 1.0257 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8517 -1.5027 0.8939 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4600 -2.5636 -0.1589 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0173 0.0540 -0.2271 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1809 -1.2225 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -2.7125 -0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7256 0.0059 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2002 -2.3898 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1902 0.9617 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2616 -1.9111 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4038 0.7283 -1.5368 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1097 -2.4546 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1883 -2.6352 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 -1.5870 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8230 -2.3052 2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 -4.0941 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3117 -2.7923 1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2914 -1.6482 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8038 2.2070 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 -1.7021 0.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5607 -0.0346 -2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0421 2.3965 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4825 3.8606 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6817 4.1284 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1151 -0.8354 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3475 3.6618 2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9597 3.4416 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5219 -0.2795 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1109 0.1589 0.8932 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5432 0.7142 0.7428 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6290 1.9611 -0.1695 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0632 2.5179 -0.3029 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0473 1.5248 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7809 -2.1378 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4064 -0.5422 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8247 -3.5214 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9350 -0.1767 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6059 -0.2877 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7232 -1.2616 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8940 0.4286 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5465 -0.1747 2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -3.3195 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5210 -2.2743 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7480 1.7873 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3257 1.3773 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8239 -2.7471 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 -1.0730 2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5647 0.7524 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9177 -2.4155 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5738 -3.3945 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5614 -2.5302 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5368 -0.6041 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5971 -1.6263 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 -2.2502 3.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 -4.3049 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1155 -4.1658 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0267 -4.9041 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7374 -2.7184 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 -3.7893 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6674 -0.7742 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6168 -2.5121 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9664 2.7961 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0164 2.6343 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7585 -0.7427 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3375 -0.3241 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0330 0.5657 -2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1991 -0.9402 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8554 1.9835 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8792 1.8312 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7214 4.2462 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6284 4.4515 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8567 5.2112 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2982 2.5714 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3932 4.0788 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1211 4.0012 2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1896 3.7304 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8097 3.7338 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8806 2.3506 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6530 -2.2044 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2737 -0.8076 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1494 0.5737 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1198 -0.6729 1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1812 -0.0799 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1647 1.8774 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2377 1.7221 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0259 0.2361 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4466 2.8401 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7013 3.6722 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3538 0.7784 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9384 2.0390 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5717 4.3842 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0964 0.2186 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 34 1 0 0 0 0
2 34 2 0 0 0 0
3 38 1 0 0 0 0
3 93 1 0 0 0 0
4 39 1 0 0 0 0
4 95 1 0 0 0 0
5 40 1 0 0 0 0
5 97 1 0 0 0 0
6 41 1 0 0 0 0
6100 1 0 0 0 0
7 42 1 0 0 0 0
7101 1 0 0 0 0
8 34 1 0 0 0 0
8 37 1 0 0 0 0
8 88 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 44 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 45 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 46 1 0 0 0 0
14 17 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 24 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 28 1 0 0 0 0
20 30 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 31 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 32 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 33 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
33 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
37 38 1 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
38 39 1 0 0 0 0
38 91 1 0 0 0 0
39 40 1 0 0 0 0
39 92 1 0 0 0 0
40 41 1 0 0 0 0
40 94 1 0 0 0 0
41 42 1 0 0 0 0
41 96 1 0 0 0 0
42 98 1 0 0 0 0
42 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamate
4.2 InChl
InChI=1S/C34H59NO7/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-17-23(13-15-33(22,4)27(24)14-16-34(25,26)5)42-32(41)35-18-28(37)30(39)31(40)29(38)19-36/h9,20-21,23-31,36-40H,6-8,10-19H2,1-5H3,(H,35,41)/t21-,23-,24+,25-,26+,27+,28-,29+,30-,31-,33-,34+/m0/s1
4.3 InChlKey
PPUSUJIZNALUEF-PVOFKGDLSA-N
4.4 Canonical SMILES
C[C@@H](CCCC(C)C)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NC[C@@H]([C@@H]([C@H]([C@@H](CO)O)O)O)O)C)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
