3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100103 0 1 0 0 0 0 0999 V2000
-1.1864 -3.8606 1.4696 S 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 1.2130 -2.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7822 2.4406 0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4302 -0.2304 -2.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0330 2.5548 1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1695 -4.7004 2.1523 O 0 5 0 0 0 0 0 0 0 0 0 0
0.0748 -4.5258 1.1459 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0506 -2.5078 2.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6345 2.2535 -0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2859 -1.9288 -1.1325 N 0 3 0 0 0 0 0 0 0 0 0 0
0.6140 1.3678 0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9590 1.9475 0.5512 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9507 0.8655 1.0067 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2388 -0.0968 -0.1947 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2525 -1.2388 0.2034 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1300 2.6991 -0.2309 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8800 0.4648 -1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9274 -0.6238 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5681 -0.5937 0.7539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5409 3.0206 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2455 1.4676 1.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2321 3.5900 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2986 0.4015 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6151 -2.1638 -0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1367 0.5375 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6305 2.5995 -0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4297 0.0511 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6499 -2.1722 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4420 -1.4833 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7280 -0.9137 -1.4959 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3575 3.9435 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 2.0882 -1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8740 3.8447 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4954 2.8225 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4272 1.2557 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5056 -0.0570 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1339 -0.6865 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9293 -2.6190 -1.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8721 -1.6208 -2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2244 -2.9180 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2660 -2.8958 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 -3.5921 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 2.4825 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 0.2932 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7191 0.5144 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3224 3.1857 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 -0.0644 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 -1.1332 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4635 -1.3703 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1842 -1.3994 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3689 2.5940 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 3.8018 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 1.9991 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3580 4.6351 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5223 3.5554 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9692 -0.1609 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2420 0.8859 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 -3.0189 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 -2.6027 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 1.1420 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 -0.2721 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0288 0.0621 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 1.8811 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3772 0.4057 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9534 0.9428 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3209 -1.6377 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7918 -2.7337 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 -2.9123 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -0.6954 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6875 -2.2050 -2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3678 -1.7305 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4218 0.5897 -3.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1773 4.3366 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9697 4.6915 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5739 2.8190 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9770 2.0005 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 1.0872 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 2.7549 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1440 3.6429 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3229 4.8149 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2476 0.1261 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9641 2.5733 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0293 1.0804 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4326 1.6760 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9941 0.1724 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1740 -0.7134 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4419 -0.0223 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7317 -0.9179 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3117 -1.9455 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0976 -3.5445 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9307 -1.3654 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7789 -2.5224 -3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2979 -0.8028 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0891 -3.9069 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2619 -2.6067 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9939 -2.9422 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9137 -3.5060 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0776 -1.9608 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0270 -4.5674 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 -2.9869 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 42 1 0 0 0 0
2 17 1 0 0 0 0
2 72 1 0 0 0 0
3 21 1 0 0 0 0
3 75 1 0 0 0 0
4 30 1 0 0 0 0
4 81 1 0 0 0 0
5 34 2 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
9 82 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 28 1 0 0 0 0
16 22 1 0 0 0 0
16 26 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 27 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 23 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 29 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
26 63 1 0 0 0 0
27 30 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
31 33 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 34 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
35 36 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 37 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 87 1 0 0 0 0
37 88 1 0 0 0 0
38 41 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
39 93 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
40 96 1 0 0 0 0
41 42 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
42 99 1 0 0 0 0
42100 1 0 0 0 0
M CHG 2 6 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate
4.2 InChl
InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
4.3 InChlKey
UMCMPZBLKLEWAF-BCTGSCMUSA-N
4.4 Canonical SMILES
CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)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
