3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
-9.8148 0.2068 -0.4819 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3413 1.8412 -1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2492 -1.5506 -3.4308 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1401 1.1496 -1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3710 0.7092 0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4190 -1.0752 -0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8684 1.3192 -1.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9364 -0.8871 -0.7213 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 0.6909 0.7530 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4309 -0.7316 0.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3999 0.7552 0.4607 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5853 -0.2953 1.2449 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9769 -0.8828 0.6302 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7519 0.2519 -0.1344 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8384 0.0930 0.7753 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6902 1.8134 0.0406 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5699 -1.8630 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0553 -1.6812 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 1.6652 0.2377 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6536 2.0596 0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8253 1.6389 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5294 -2.2667 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8046 0.0018 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -0.1812 2.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 -0.7942 2.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0008 -0.5058 1.5539 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5251 -2.4746 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3312 -1.3842 -2.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9900 2.7923 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3400 0.0127 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9179 -2.0355 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4706 2.7010 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5975 -0.3949 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9568 0.0663 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3191 -0.7103 -1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1350 -0.0539 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0567 0.8428 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 -0.8274 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 0.5430 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7917 0.1904 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9183 -0.2101 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3894 2.7818 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7778 -1.9493 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 -2.8261 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8241 -1.8299 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5731 -2.4947 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3911 1.7993 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 2.7999 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9714 2.5153 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2675 2.0401 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 2.0487 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5679 -2.3671 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9865 -3.0867 0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8196 0.1250 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4448 0.7414 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3281 0.7691 3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7506 -0.2566 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1688 -0.9800 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8917 0.1049 2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3730 -0.7919 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 -1.6545 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9655 -0.1843 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9555 -3.4540 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5014 -2.5021 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3869 -1.4694 -1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8275 2.7987 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6190 3.7564 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4713 2.2638 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4101 1.1028 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1538 -0.3791 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 -2.4169 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8926 -2.4679 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6434 -2.4275 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6577 2.6109 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9733 3.6107 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9522 1.8628 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7901 -0.8544 -3.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 -1.4803 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8603 0.0536 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6889 -1.7478 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7174 -1.7028 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3606 -0.1123 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1401 -0.6882 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7145 0.9193 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0611 1.6001 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 36 1 0 0 0 0
2 16 1 0 0 0 0
2 68 1 0 0 0 0
3 28 1 0 0 0 0
3 77 1 0 0 0 0
4 34 2 0 0 0 0
5 85 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
8 80 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 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 29 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 28 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 32 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 33 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
35 36 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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]ethanesulfonic acid
4.2 InChl
InChI=1S/C28H49NO6S/c1-5-19-23-16-18(30)10-12-28(23,4)22-11-13-27(3)20(7-8-21(27)25(22)26(19)32)17(2)6-9-24(31)29-14-15-36(33,34)35/h17-23,25-26,30,32H,5-16H2,1-4H3,(H,29,31)(H,33,34,35)/t17-,18-,19-,20-,21+,22+,23+,25+,26-,27-,28-/m1/s1
4.3 InChlKey
JEZXQTZLWHAKAC-NQGMLVFVSA-N
4.4 Canonical SMILES
CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)NCCS(=O)(=O)O)C)C)O
4.5 lsomeric SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)NCCS(=O)(=O)O)C)C)O
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
